The document describes OpenPhase, an open-source phase field modeling toolbox for simulating microstructure evolution. OpenPhase uses a multi-phase field approach and includes modules for simulating processes like coarsening, diffusion, deformation, plasticity, damage, and fluid flow. It has been under development for over 10 years. The document provides an overview of OpenPhase capabilities and includes an example of using it to simulate Mg-Al alloy solidification, showing the effect of cooling rate on microstructure. It also gives details about setting up and running a simulation using the OpenPhase modules in C++.
Multi-phase-field simulations with OpenPhaseDaniel Wheeler
The document describes OpenPhase, an open-source phase field modeling toolbox for simulating microstructure evolution. OpenPhase uses a multi-phase field approach and includes modules for simulating processes like coarsening, diffusion, deformation, plasticity, damage, and fluid flow. It has been under development for over 10 years. The document provides an overview of OpenPhase capabilities and includes an example of using it to simulate Mg-Al alloy solidification, comparing experimental and simulated microstructures. It also gives details about setting up and running a simulation using the OpenPhase modules in C++.
BIOS 203 Lecture 4: Ab initio molecular dynamicsbios203
This document discusses ab initio molecular dynamics simulation methods. It provides an overview of different simulation techniques that range from fully quantum to mixed quantum-classical approaches. These methods allow researchers to study molecular phenomena with varying degrees of accuracy and system sizes. The document also outlines key concepts like the Schrodinger equation and Born-Oppenheimer approximation that are fundamental to these simulation approaches.
Lecture 5: Introduction to Quantum Chemical Simulation graduate course taught at MIT in Fall 2014 by Heather Kulik. This course covers: wavefunction theory, density functional theory, force fields and molecular dynamics and sampling.
The document introduces two common phase field models: the Cahn-Hilliard and Allen-Cahn models. The Cahn-Hilliard model uses a conserved field variable to determine phase, while the Allen-Cahn model uses a non-conserved order parameter. The models are applied to problems involving multiphase systems, spinodal decomposition, and atomization. A numerical solver is presented to simulate phase field problems coupled with fluid flow.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
This is a series of slides prepared by Heather Kulik (http://www.stanford.edu/~hkulik or email hkulik at stanford dot edu) for a talk given at the University of Pennsylvania in February 2012. It covers a basic introduction to DFT+U and related approaches for improving descriptions of transition metals and other systems with localized electrons.
The Phase Field Method: Mesoscale Simulation Aiding Materials DiscoveryPFHub PFHub
Two types of computational materials science, model development and materials discovery. PF is used less than atomic scale methods. PF focused on model development not discovery. How to use PF for materials discovery?
Multi-phase-field simulations with OpenPhaseDaniel Wheeler
The document describes OpenPhase, an open-source phase field modeling toolbox for simulating microstructure evolution. OpenPhase uses a multi-phase field approach and includes modules for simulating processes like coarsening, diffusion, deformation, plasticity, damage, and fluid flow. It has been under development for over 10 years. The document provides an overview of OpenPhase capabilities and includes an example of using it to simulate Mg-Al alloy solidification, comparing experimental and simulated microstructures. It also gives details about setting up and running a simulation using the OpenPhase modules in C++.
BIOS 203 Lecture 4: Ab initio molecular dynamicsbios203
This document discusses ab initio molecular dynamics simulation methods. It provides an overview of different simulation techniques that range from fully quantum to mixed quantum-classical approaches. These methods allow researchers to study molecular phenomena with varying degrees of accuracy and system sizes. The document also outlines key concepts like the Schrodinger equation and Born-Oppenheimer approximation that are fundamental to these simulation approaches.
Lecture 5: Introduction to Quantum Chemical Simulation graduate course taught at MIT in Fall 2014 by Heather Kulik. This course covers: wavefunction theory, density functional theory, force fields and molecular dynamics and sampling.
The document introduces two common phase field models: the Cahn-Hilliard and Allen-Cahn models. The Cahn-Hilliard model uses a conserved field variable to determine phase, while the Allen-Cahn model uses a non-conserved order parameter. The models are applied to problems involving multiphase systems, spinodal decomposition, and atomization. A numerical solver is presented to simulate phase field problems coupled with fluid flow.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
This is a series of slides prepared by Heather Kulik (http://www.stanford.edu/~hkulik or email hkulik at stanford dot edu) for a talk given at the University of Pennsylvania in February 2012. It covers a basic introduction to DFT+U and related approaches for improving descriptions of transition metals and other systems with localized electrons.
The Phase Field Method: Mesoscale Simulation Aiding Materials DiscoveryPFHub PFHub
Two types of computational materials science, model development and materials discovery. PF is used less than atomic scale methods. PF focused on model development not discovery. How to use PF for materials discovery?
Computational Performance of Phase Field Calculations using a Matrix-Free (Su...Stephen DeWitt
Comparison of the performance of the PRISMS-PF finite element phase field code vs. a standard finite difference code. Performance is compared for an Ostwald Ripening test case and PFHub Benchmark Problem #7b (MMS Allen-Cahn). These tests demonstrate that PRISMS-PF is several times faster than a standard finite difference code.
1. DFT+U is a method that adds Hubbard corrections to DFT to better account for localized electrons and electronic correlations in transition metal oxides that LDA/GGA cannot describe accurately.
2. It introduces an on-site Coulomb repulsion term U to the energy functional that favors electron localization and integer orbital occupations.
3. The U parameter can be computed using linear response theory by perturbing occupation matrices and evaluating screened response matrices in a supercell calculation.
(If visualization is slow, please try downloading the file.)
Part 1 of a tutorial given in the Brazilian Physical Society meeting, ENFMC. Abstract: Density-functional theory (DFT) was developed 50 years ago, connecting fundamental quantum methods from early days of quantum mechanics to our days of computer-powered science. Today DFT is the most widely used method in electronic structure calculations. It helps moving forward materials sciences from a single atom to nanoclusters and biomolecules, connecting solid-state, quantum chemistry, atomic and molecular physics, biophysics and beyond. In this tutorial, I will try to clarify this pathway under a historical view, presenting the DFT pillars and its building blocks, namely, the Hohenberg-Kohn theorem, the Kohn-Sham scheme, the local density approximation (LDA) and generalized gradient approximation (GGA). I would like to open the black box misconception of the method, and present a more pedagogical and solid perspective on DFT.
Software tools for calculating materials properties in high-throughput (pymat...Anubhav Jain
This document discusses software tools for automating materials simulations. It introduces pymatgen, atomate, and FireWorks which can be used together to define a workflow of calculations, execute the workflow on supercomputers, and recover from errors or failures. The tools allow researchers to focus on designing and analyzing simulations rather than manual setup and execution of jobs. Workflows in atomate can compute many materials properties including elastic tensors, band structures, and transport coefficients. Parameters are customizable but sensible defaults are provided. FireWorks then executes the workflows across multiple supercomputing clusters.
Computational materials design with high-throughput and machine learning methodsAnubhav Jain
Computational materials design with high-throughput and machine learning methods was presented. The presentation discussed (1) using density functional theory and high-throughput screening to rapidly generate data on many materials, (2) developing data mining approaches like matminer and matbench to extract useful information and connect to machine learning algorithms from the large volumes of data, and (3) concluded with a discussion of using these methods to accelerate materials innovation.
In this talk I will discuss different approximations in DFT: pseduo-potentials, exchange correlation functions.
The presentation can be downloaded here:
http://www.attaccalite.com/wp-content/uploads/2022/03/dft_approximations.odp
Magnetocaloric effect and magnetic field-induced martensitic transformation i...Universidad de Oviedo
One of the challenges of modern societies consists in to increase the equipment energy efficiency, whereby reducing the energy consumption. In this sense, the magnetic solid-state refrigeration technology based on the magnetocaloric effect (MCE), attracts an enormous interest because of its potential to substitute the conventional liquid-gas refrigerant systems due to, among other advantages, its superior efficiency (up to 60% of Carnot's cycle) [1,2]. However, to be commercially competitive, this technology still needs cheap materials with enhanced refrigerant properties. Among the potential materials, metamagnetic shape memory alloys (mainly, Heusler-type Ni-Mn-based alloys) occupy a unique place because, alongside the shape memory effect and superelasticity, they exhibit large magnetocaloric effect due to the sharp change of the magnetization associated to the magnetostructural martensitic transformation (MT) [4].
We will present our recent studies of both the magnetocaloric effect and the influence of magnetic field on MT in metamagnetic Ni-Mn-In alloys doped by Cu and Cr. This doping mode allows a fine tuning of both the MT temperature around the room temperature (278-315 K) and magnetization drop at MT. The adiabatic MCE measurements have been performed using in-house made set-up [3]. An application of 1.9 T magnetic field results in a maximum inverse adiabatic temperature change of ~ -2 K caused by magnetic field-induced MT. Besides, the austenite phase undergoes a ferro-to-paramagnetic transition to which a direct adiabatic temperature change of almost the same amplitude as for inverse effect is associated. Furthermore, MT moves to lower temperatures (around 40 K for Cu-doped alloy) in magnetic fields up to 10 T accompanied by a decrease of the transformation entropy change.
References:
1. M.-H. Phan and S.-C. Yu, J. Magn. Magn. Mater. 308, 325 (2007).
2. V. Franco, J.S. Blázquez, B. Ingale, and A. Conde, Annu. Rev. Mater. Res. 42, 305 (2012).
3. V.A. Chernenko et al., J. Magn. Magn. Mater. 324, 3519 (2012).
4. P. Álvarez-Alonso et al., Key Eng. Mater. 644, 215–218 (2015).
BoltzTraP is a software tool that uses linearized Boltzmann transport theory to calculate electronic transport properties from first-principles band structures. It can calculate properties like electrical conductivity, Seebeck coefficient, and electronic thermal conductivity. The document discusses applications of BoltzTraP to analyze transport properties of metals and thermoelectric materials. Key applications highlighted include analyzing anisotropy, resistivity temperature dependence, and optimizing the electronic structure of materials for high thermoelectric performance.
1) Superconductivity was discovered in 1911 by Kamerlingh Onnes who found that the electrical resistance of mercury dropped to zero at 4.2K.
2) In the following decades, key developments included the Meissner effect in 1933, the London brothers' theory in 1935, and the Bardeen-Cooper-Schrieffer theory in 1957 which provided a microscopic explanation of superconductivity.
3) Major milestones since then include the discovery of high-temperature superconductivity in oxides in 1986, with yttrium barium copper oxide achieving a transition temperature of 93K, as well as applications of superconductivity such as maglev trains, particle accelerators, power transmission,
The document discusses ab initio molecular dynamics simulation methods. It begins by introducing molecular dynamics and Monte Carlo simulations using empirical potentials. It then describes limitations of empirical potentials and the need for ab initio molecular dynamics which calculates the potential from quantum mechanics. The document outlines several ab initio molecular dynamics methods including Ehrenfest molecular dynamics, Born-Oppenheimer molecular dynamics, and Car-Parrinello molecular dynamics. It provides details on how these methods treat the quantum mechanical potential and classical nuclear motion.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
The document presents a literature review and study on graphene and its composite materials. It summarizes several past studies on graphene discovery and properties. The objective is to study graphene and its composites. Literature on graphene's unique mechanical, electrical, thermal and optical properties are reviewed. Methods of producing graphene and graphene composites with polyurethane and Kevlar are described. Simulations show graphene composites can absorb 32% more energy than polyurethane alone. Applications discussed include use in batteries, solar cells, bulletproof vests, and as a transparent protective material. The conclusion is that graphene composites will be widely used in electronics, armor, and other fields due to graphene's strength and properties.
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...ABDERRAHMANE REGGAD
Density functional theory (DFT) is a quantum mechanical method used to investigate the electronic structure of materials. The document discusses DFT and the linearized augmented plane wave plus local orbital (LAPW+lo) method implemented in the Wien2k software. Wien2k is widely used to study the properties of solids and surfaces using an all-electron, relativistic, and full-potential DFT approach. The document provides an overview of the theoretical foundations of DFT and LAPW methods as well as examples of applications studied with Wien2k.
Density functional theory (DFT) provides an alternative approach to calculate properties of molecules by working with electron density rather than wave functions. DFT relies on two theorems linking the ground state energy and electron density. Approximations must be made for the exchange-correlation functional, with popular approximations including LDA, GGA, and hybrid functionals. DFT calculations can determine properties like molecular geometries, energies, vibrational frequencies, and more using software packages. While computationally efficient, DFT has limitations such as its reliance on approximate exchange-correlation functionals.
This document discusses computational methods for theoretical chemistry. It describes how quantum chemical calculations can be used to simulate molecular structures, vibrational frequencies, and spectra. The main computational methods covered are molecular mechanics, semi-empirical quantum chemistry, and ab initio quantum chemistry. Molecular mechanics uses classical physics approximations while quantum chemistry methods solve the Schrodinger equation using different levels of approximation.
Perovskite solar cells (PSCs) are a promising third generation solar cell technology that can be produced at low cost with high efficiencies. PSCs use a perovskite crystalline structure as the light absorber layer, such as methylammonium lead iodide. Since their introduction in 2009 with an efficiency of 3.8%, PSC efficiencies have rapidly increased to over 22% due to improved materials and device architectures. While still facing challenges such as stability, PSCs have the potential to dramatically reduce the cost of solar electricity if further developed and commercialized.
Characterization of Single crystal KNN Ceramics (K0.5Na0.5NbO3)Syed Ali Afzal
This document describes the characterization of potassium sodium niobate (KNN) single crystals grown via a slow-cooling technique. Key points:
1) KNN single crystals up to 4x4x8 mm in size were grown and showed an orthorhombic perovskite structure.
2) Dielectric measurements found phase transitions from rhombohedral to orthorhombic at -100°C, orthorhombic to tetragonal at 214°C, and tetragonal to cubic at 433°C.
3) Piezoelectric coefficient d33 peaked at 130°C with a maximum value of 220 pC/N, decreasing above 210°C
How to Leverage Artificial Intelligence to Accelerate Data Collection and Ana...aimsnist
The document discusses using artificial intelligence to accelerate materials science research through analysis of diffusion multiples. It describes how diffusion multiples can be used to (1) map phase diagrams by studying interdiffusion at phase interfaces, (2) examine precipitation kinetics and microstructures, and (3) measure and map material properties like thermal conductivity. The document argues that artificial intelligence and automation are needed to analyze the large amounts of data generated from diffusion multiples and help accelerate materials design.
20091029%20 l edit%20by%20cwchang%20(for%20std)ashishkkr
The document provides a tutorial on using L-Edit layout design software, including descriptions of the operation screen, layout process, mask definition, and examples of MEMS device designs using multi-user MEMS processes and CMOS-MEMS technologies. Case studies are presented on designing structures like sliders, hinges, and micro-motors for fabrication using processes such as Poly-MUMPs and the Taiwan Semiconductor Manufacturing Company's CMOS process.
Computational Performance of Phase Field Calculations using a Matrix-Free (Su...Stephen DeWitt
Comparison of the performance of the PRISMS-PF finite element phase field code vs. a standard finite difference code. Performance is compared for an Ostwald Ripening test case and PFHub Benchmark Problem #7b (MMS Allen-Cahn). These tests demonstrate that PRISMS-PF is several times faster than a standard finite difference code.
1. DFT+U is a method that adds Hubbard corrections to DFT to better account for localized electrons and electronic correlations in transition metal oxides that LDA/GGA cannot describe accurately.
2. It introduces an on-site Coulomb repulsion term U to the energy functional that favors electron localization and integer orbital occupations.
3. The U parameter can be computed using linear response theory by perturbing occupation matrices and evaluating screened response matrices in a supercell calculation.
(If visualization is slow, please try downloading the file.)
Part 1 of a tutorial given in the Brazilian Physical Society meeting, ENFMC. Abstract: Density-functional theory (DFT) was developed 50 years ago, connecting fundamental quantum methods from early days of quantum mechanics to our days of computer-powered science. Today DFT is the most widely used method in electronic structure calculations. It helps moving forward materials sciences from a single atom to nanoclusters and biomolecules, connecting solid-state, quantum chemistry, atomic and molecular physics, biophysics and beyond. In this tutorial, I will try to clarify this pathway under a historical view, presenting the DFT pillars and its building blocks, namely, the Hohenberg-Kohn theorem, the Kohn-Sham scheme, the local density approximation (LDA) and generalized gradient approximation (GGA). I would like to open the black box misconception of the method, and present a more pedagogical and solid perspective on DFT.
Software tools for calculating materials properties in high-throughput (pymat...Anubhav Jain
This document discusses software tools for automating materials simulations. It introduces pymatgen, atomate, and FireWorks which can be used together to define a workflow of calculations, execute the workflow on supercomputers, and recover from errors or failures. The tools allow researchers to focus on designing and analyzing simulations rather than manual setup and execution of jobs. Workflows in atomate can compute many materials properties including elastic tensors, band structures, and transport coefficients. Parameters are customizable but sensible defaults are provided. FireWorks then executes the workflows across multiple supercomputing clusters.
Computational materials design with high-throughput and machine learning methodsAnubhav Jain
Computational materials design with high-throughput and machine learning methods was presented. The presentation discussed (1) using density functional theory and high-throughput screening to rapidly generate data on many materials, (2) developing data mining approaches like matminer and matbench to extract useful information and connect to machine learning algorithms from the large volumes of data, and (3) concluded with a discussion of using these methods to accelerate materials innovation.
In this talk I will discuss different approximations in DFT: pseduo-potentials, exchange correlation functions.
The presentation can be downloaded here:
http://www.attaccalite.com/wp-content/uploads/2022/03/dft_approximations.odp
Magnetocaloric effect and magnetic field-induced martensitic transformation i...Universidad de Oviedo
One of the challenges of modern societies consists in to increase the equipment energy efficiency, whereby reducing the energy consumption. In this sense, the magnetic solid-state refrigeration technology based on the magnetocaloric effect (MCE), attracts an enormous interest because of its potential to substitute the conventional liquid-gas refrigerant systems due to, among other advantages, its superior efficiency (up to 60% of Carnot's cycle) [1,2]. However, to be commercially competitive, this technology still needs cheap materials with enhanced refrigerant properties. Among the potential materials, metamagnetic shape memory alloys (mainly, Heusler-type Ni-Mn-based alloys) occupy a unique place because, alongside the shape memory effect and superelasticity, they exhibit large magnetocaloric effect due to the sharp change of the magnetization associated to the magnetostructural martensitic transformation (MT) [4].
We will present our recent studies of both the magnetocaloric effect and the influence of magnetic field on MT in metamagnetic Ni-Mn-In alloys doped by Cu and Cr. This doping mode allows a fine tuning of both the MT temperature around the room temperature (278-315 K) and magnetization drop at MT. The adiabatic MCE measurements have been performed using in-house made set-up [3]. An application of 1.9 T magnetic field results in a maximum inverse adiabatic temperature change of ~ -2 K caused by magnetic field-induced MT. Besides, the austenite phase undergoes a ferro-to-paramagnetic transition to which a direct adiabatic temperature change of almost the same amplitude as for inverse effect is associated. Furthermore, MT moves to lower temperatures (around 40 K for Cu-doped alloy) in magnetic fields up to 10 T accompanied by a decrease of the transformation entropy change.
References:
1. M.-H. Phan and S.-C. Yu, J. Magn. Magn. Mater. 308, 325 (2007).
2. V. Franco, J.S. Blázquez, B. Ingale, and A. Conde, Annu. Rev. Mater. Res. 42, 305 (2012).
3. V.A. Chernenko et al., J. Magn. Magn. Mater. 324, 3519 (2012).
4. P. Álvarez-Alonso et al., Key Eng. Mater. 644, 215–218 (2015).
BoltzTraP is a software tool that uses linearized Boltzmann transport theory to calculate electronic transport properties from first-principles band structures. It can calculate properties like electrical conductivity, Seebeck coefficient, and electronic thermal conductivity. The document discusses applications of BoltzTraP to analyze transport properties of metals and thermoelectric materials. Key applications highlighted include analyzing anisotropy, resistivity temperature dependence, and optimizing the electronic structure of materials for high thermoelectric performance.
1) Superconductivity was discovered in 1911 by Kamerlingh Onnes who found that the electrical resistance of mercury dropped to zero at 4.2K.
2) In the following decades, key developments included the Meissner effect in 1933, the London brothers' theory in 1935, and the Bardeen-Cooper-Schrieffer theory in 1957 which provided a microscopic explanation of superconductivity.
3) Major milestones since then include the discovery of high-temperature superconductivity in oxides in 1986, with yttrium barium copper oxide achieving a transition temperature of 93K, as well as applications of superconductivity such as maglev trains, particle accelerators, power transmission,
The document discusses ab initio molecular dynamics simulation methods. It begins by introducing molecular dynamics and Monte Carlo simulations using empirical potentials. It then describes limitations of empirical potentials and the need for ab initio molecular dynamics which calculates the potential from quantum mechanics. The document outlines several ab initio molecular dynamics methods including Ehrenfest molecular dynamics, Born-Oppenheimer molecular dynamics, and Car-Parrinello molecular dynamics. It provides details on how these methods treat the quantum mechanical potential and classical nuclear motion.
UCSD NANO 266 Quantum Mechanical Modelling of Materials and Nanostructures is a graduate class that provides students with a highly practical introduction to the application of first principles quantum mechanical simulations to model, understand and predict the properties of materials and nano-structures. The syllabus includes: a brief introduction to quantum mechanics and the Hartree-Fock and density functional theory (DFT) formulations; practical simulation considerations such as convergence, selection of the appropriate functional and parameters; interpretation of the results from simulations, including the limits of accuracy of each method. Several lab sessions provide students with hands-on experience in the conduct of simulations. A key aspect of the course is in the use of programming to facilitate calculations and analysis.
The document presents a literature review and study on graphene and its composite materials. It summarizes several past studies on graphene discovery and properties. The objective is to study graphene and its composites. Literature on graphene's unique mechanical, electrical, thermal and optical properties are reviewed. Methods of producing graphene and graphene composites with polyurethane and Kevlar are described. Simulations show graphene composites can absorb 32% more energy than polyurethane alone. Applications discussed include use in batteries, solar cells, bulletproof vests, and as a transparent protective material. The conclusion is that graphene composites will be widely used in electronics, armor, and other fields due to graphene's strength and properties.
Density functional theory (DFT) and the concepts of the augmented-plane-wave ...ABDERRAHMANE REGGAD
Density functional theory (DFT) is a quantum mechanical method used to investigate the electronic structure of materials. The document discusses DFT and the linearized augmented plane wave plus local orbital (LAPW+lo) method implemented in the Wien2k software. Wien2k is widely used to study the properties of solids and surfaces using an all-electron, relativistic, and full-potential DFT approach. The document provides an overview of the theoretical foundations of DFT and LAPW methods as well as examples of applications studied with Wien2k.
Density functional theory (DFT) provides an alternative approach to calculate properties of molecules by working with electron density rather than wave functions. DFT relies on two theorems linking the ground state energy and electron density. Approximations must be made for the exchange-correlation functional, with popular approximations including LDA, GGA, and hybrid functionals. DFT calculations can determine properties like molecular geometries, energies, vibrational frequencies, and more using software packages. While computationally efficient, DFT has limitations such as its reliance on approximate exchange-correlation functionals.
This document discusses computational methods for theoretical chemistry. It describes how quantum chemical calculations can be used to simulate molecular structures, vibrational frequencies, and spectra. The main computational methods covered are molecular mechanics, semi-empirical quantum chemistry, and ab initio quantum chemistry. Molecular mechanics uses classical physics approximations while quantum chemistry methods solve the Schrodinger equation using different levels of approximation.
Perovskite solar cells (PSCs) are a promising third generation solar cell technology that can be produced at low cost with high efficiencies. PSCs use a perovskite crystalline structure as the light absorber layer, such as methylammonium lead iodide. Since their introduction in 2009 with an efficiency of 3.8%, PSC efficiencies have rapidly increased to over 22% due to improved materials and device architectures. While still facing challenges such as stability, PSCs have the potential to dramatically reduce the cost of solar electricity if further developed and commercialized.
Characterization of Single crystal KNN Ceramics (K0.5Na0.5NbO3)Syed Ali Afzal
This document describes the characterization of potassium sodium niobate (KNN) single crystals grown via a slow-cooling technique. Key points:
1) KNN single crystals up to 4x4x8 mm in size were grown and showed an orthorhombic perovskite structure.
2) Dielectric measurements found phase transitions from rhombohedral to orthorhombic at -100°C, orthorhombic to tetragonal at 214°C, and tetragonal to cubic at 433°C.
3) Piezoelectric coefficient d33 peaked at 130°C with a maximum value of 220 pC/N, decreasing above 210°C
How to Leverage Artificial Intelligence to Accelerate Data Collection and Ana...aimsnist
The document discusses using artificial intelligence to accelerate materials science research through analysis of diffusion multiples. It describes how diffusion multiples can be used to (1) map phase diagrams by studying interdiffusion at phase interfaces, (2) examine precipitation kinetics and microstructures, and (3) measure and map material properties like thermal conductivity. The document argues that artificial intelligence and automation are needed to analyze the large amounts of data generated from diffusion multiples and help accelerate materials design.
20091029%20 l edit%20by%20cwchang%20(for%20std)ashishkkr
The document provides a tutorial on using L-Edit layout design software, including descriptions of the operation screen, layout process, mask definition, and examples of MEMS device designs using multi-user MEMS processes and CMOS-MEMS technologies. Case studies are presented on designing structures like sliders, hinges, and micro-motors for fabrication using processes such as Poly-MUMPs and the Taiwan Semiconductor Manufacturing Company's CMOS process.
This document summarizes a summer intern project to develop a code for generating polycrystalline samples for molecular dynamics simulations in LAMMPS. The code allows generating samples with any number of grains in a 3D volume with continuous structure. The project involved modeling a single crystal of nickel to obtain boundary conditions, then a polycrystalline nickel sample with randomly oriented grains, and future work will vary grain boundary sizes to form special grain boundaries. Progress made includes generating polycrystalline nickel structures with different numbers of grains and visualizing the results.
This document describes a conjugate heat transfer analysis of an electronics cooling system using OpenFOAM. It outlines the objectives to develop a CFD model for CHT analysis and validate it with experiments. The methodology section describes the governing equations solved for fluid and solid regions as well as the interface coupling. A simple circuit board cooling case is modeled and tested. Additionally, a server cooling case is proposed with details on geometry, meshing, boundary conditions and results showing temperature distributions.
Understanding and predicting CO2 properties - Presentation by Richard Graham in the Effects of Impurities on CO2 Properties session at the UKCCSRC Cardiff Biannual Meeting 10-11 September 2014
2.6 latifs 17 dramix pisos sobre pilotes Latifs Chile
The document summarizes the results of large scale tests conducted to validate the design concept for slab on piles reinforcement using structural fibers. Four slabs were tested under different loading conditions to evaluate bending resistance and cracking behavior. Ultimate loads from the tests were over 2-3 times the maximum allowable design loads, and first cracking occurred at loads meeting design safety standards. The document concludes that the bending design method using structural fibers from Bekaert is safe based on the test results.
Numerical and analytical studies of single and multiphase starting jets and p...Ruo-Qian (Roger) Wang
Multiphase starting jets and plumes are widely observed in nature and engineering systems. An environmental engineering example is open-water disposal of sediments. The present study numerically simulates such starting jets/plumes using Large Eddy Simulations. The numerical scheme is first validated for single phase plumes, and the relationship between buoyancy and penetration rate is revealed. Then, the trailing stem behind the main cloud is identified, and the the formation number (critical ratio U[delta]t/D, where U, D and [delta]t are discharge velocity, diameter and duration) that determines its presence is determined as a function of plume buoyancy. A unified relationship for starting plumes is developed to describe behaviors from negative to positive buoyancy. In multiphase simulations, two-phase phenomena are clarified including phase separation and the effect of particle release conditions. The most popular similarity law to scale up from the lab to the field (Cloud number scaling) is validated by a series of simulations. Finally, an example of sediment disposal in the field is given based on the present study. In related theoretical analysis, an analytical model on the vortex ring is developed and found to agree well with the direct numerical simulation results.
INNOVATIVE EDFM TECHNOLOGY FOR REFRACTURING SIMULATIONref-iqhub
The document introduces EDFM (Embedded Discrete Fracture Model), a fracture simulation technique developed by Sim Tech LLC. EDFM can more accurately model complex fracture networks compared to traditional reservoir simulators. It overcomes limitations of local grid refinement and unstructured grids by embedding fracture descriptions directly into the reservoir grid. EDFM also allows for efficient coupling of fracture models from third-party software with any reservoir simulator. Case studies demonstrate EDFM can better history match production from fractured wells and evaluate enhanced oil recovery techniques involving refracturing or injection.
The document discusses the agenda of the Center for Mining Operations Research for the Mining Industry (CIOMIN) at the University of Chile. It outlines CIOMIN's research areas including logistics, optimization models, information technology, and long-term mine planning. It also discusses CIOMIN's team members, international collaborations, seminars, and funding for student theses.
ALEA:Fine-grain Energy Profiling with Basic Block samplingLev Mukhanov
The document describes a probabilistic approach and tool called ALEA for fine-grain energy profiling with low overhead. ALEA uses basic block sampling to estimate execution time and energy consumption at the basic block level. It models power consumption as a normal distribution and uses maximum likelihood estimation to calculate confidence intervals for time and energy estimates. ALEA has been validated against direct instrumentation on benchmarks, achieving average errors of 1.4-3.7% for time and energy. It has been used to optimize applications through identifying hot blocks and guiding optimization strategies.
Product & technology portfolio of gridworldlinkedin admin
Gridworld is a software company established in 2003 that develops geological modeling software. It has 50 employees across offices in Beijing, Nanjing, and Houston. The company's software allows for complex 3D geological structural modeling without simplification. Key features include simple and efficient modeling, large-scale collaborative modeling, and various analysis and simulation capabilities. Products include structural modeling, velocity modeling, attribute modeling, reservoir modeling, and structural restoration software. The software has been applied to numerous oil fields in case studies covering a wide range of geological scenarios. Gridworld traces its origins back to 1990 in the Computational Geometry Lab at Beihang University.
Apresentação de Victor Manuel Salazar Araque, da Computer Modelling Group, durante o evento promovido pelo Sistema FIEB, Fundamentos da Exploração e Produção de Não Convencionais: a Experiência Canadense.
Ph d defense_rajmohan_muthaiah_University_of_oklahoma_07_28_2021Rajmohan Muthaiah
This slide describes the thermal transport in polymers, polymer nanocomposites and semiconductors using molecular dynamics simulations and first principles calculations
This document summarizes heterojunction silicon-based solar cells. It discusses the motivation for developing heterojunction solar cells using thin amorphous silicon layers on crystalline silicon to improve efficiency. Achievements include laboratory cells reaching over 23% efficiency and commercialization by Sanyo of their HIT solar cells. Challenges include reducing optical, recombination, and resistance losses through techniques like surface texturing, high quality thin film deposition, and contact design.
1) Numerical investigation of turbulent flow through bar racks in closed conduits was performed using ANSYS CFX to evaluate turbulence models.
2) The study aimed to assess the most suitable turbulence model for predicting flow through bar racks by comparing streamlines, mean velocities, turbulence levels, and pressures to experimental data.
3) Results showed that the k-ε, k-ω, and SST models best predicted the pressure head profiles and head loss coefficients compared to experimental values for different bar rack configurations and approach velocities.
This document summarizes key techniques for fabricating semiconductor nanostructures including quantum wells, wires, and dots. Epitaxial growth techniques like molecular beam epitaxy and metal organic vapor phase epitaxy are used to produce high quality quantum wells with very thin and abrupt layers. Lithography and etching can be used to define wires or dots on a surface which are then etched to produce free-standing nanostructures, though the etching damages the surface. Cleaved edge overgrowth involves cleaving a substrate with quantum wells at an angle and regrowing layers to produce T-shaped quantum wires. Growth on vicinal or patterned substrates can be used to direct growth in grooves or pits to form wires or dots with better quality than lithography
Process design and analysis of dual phase membanesRahulA
This document summarizes the design and analysis of a process using dual-phase membranes for post-combustion carbon capture from gas turbines on an offshore floating production storage and offloading (FPSO) unit. It presents the challenges of offshore carbon capture and compares the potential performance of a dual-phase membrane process to a conventional monoethanolamine (MEA) absorption process. The analysis shows the membrane process could provide comparable or lower energy penalties for carbon capture while requiring less equipment volume than the MEA reference case. However, further development is still needed for the novel dual-phase membrane technology.
Similar to Multi-phase-field simulations with OpenPhase (20)
The document is an agenda for a Phase Field Methods Workshop. It outlines four sessions to discuss: 1) current phase field modeling codes and capabilities, 2) large scale computing considerations, 3) potential focus areas for a community code, and 4) what such a code should be capable of solving, how it should be structured, benchmark problems, and code organization and maintenance. The goal is to identify needs and suggestions for creating shared community phase field modeling codes.
The Phase Field Methods Workshop was held at Northwestern University on January 9, 2015. The workshop brought together researchers from national laboratories, universities, and industry to discuss phase field modeling tools and methods. The agenda included sessions on current phase field codes and capabilities, large-scale computing approaches, potential focus areas for research, and how to structure a community code. Attendees discussed formulating standard benchmark problems and organizing a community repository to enable further collaboration on phase field modeling code development.
The document summarizes a town hall meeting that took place in Washington DC from October 22-23. It discusses several potential applications of AI in various domains, including using AI to accelerate synthetic biology by predicting protein functions and designing biosynthetic pathways; building databases to support biological design; applying AI at scientific user facilities to improve efficiency and data analysis; and addressing grand challenges in materials science, cosmology, manufacturing, cities, and more. The town hall meeting covered how AI could transform various fields over the next decade.
Cobalt-based Superalloys Development in CHiMaDPFHub PFHub
Cobalt superalloys offer potential for higher jet engine efficiency than nickel superalloys due to higher solidification and melting temperatures. However, cobalt superalloys face challenges like lower gamma prime solvus temperatures, higher density, lower oxidation resistance, and inferior high-temperature mechanical properties. The CHiMaD effort involves developing cobalt superalloy databases, experiments, and computational alloy design to address these challenges. Metastable gamma prime precipitates form in cobalt-tantalum-vanadium and cobalt-niobium-vanadium alloys that are consumed by C36 and D019 phases with aging, respectively. Alloying additions like aluminum, titanium, nickel, and chromium stabilize the gamma prime phase
Microstructural Analysis and Machine LearningPFHub PFHub
This document discusses using machine learning for microstructural analysis and semantic segmentation of x-ray tomography data. It describes using a convolutional neural network (CNN) trained on phase field simulated microstructures to perform semantic segmentation of x-ray tomography images of dendritic solidification in aluminum alloys. The CNN was able to achieve 99% accuracy when trained on 1000 small cropped images from the tomography data. Phase field modeling offers control over features to match the tomography and help determine the needed amount and size of training images for the CNN.
Using phase field simulations to assist with experiments and experimental dataPFHub PFHub
The document discusses how phase field simulations can assist with materials science experiments. It provides 4 examples of how the author's research group has used phase field modeling to help design experiments, interpret experimental data, and determine material properties that are difficult to measure experimentally. The phase field simulations allowed the group to optimize bicrystal geometries for measuring grain boundary mobility, determine the effects of bubble pinning on grain growth in nanocrystalline iron, extract kinetic parameters and grain boundary properties of uranium silicide from annealing experiments, and reanalyze diffusion couple and reactor data to understand species redistribution in uranium-zirconium nuclear fuels.
Uncertainty Propagation in CALPHAD-reinforced Elastochemical Phase-field Mode...PFHub PFHub
This document summarizes research on modeling microstructure evolution and properties in materials. It discusses three case studies: (1) modeling the growth of intermetallic compounds in Cu/Sn/Cu interconnects during processing, (2) using phase-field simulations and experiments to determine material parameters, and (3) developing thermoelectric Mg2SixSn1-x alloys through processing techniques. The document emphasizes that non-equilibrium processing can significantly alter material properties and discusses using thermodynamics, elastochemical modeling, and uncertainty quantification to predict phase stability and design microstructures for optimal performance.
UNCERTAINTY QUANTIFICATION OF PHASE EQUILIBRIA AND THERMODYNAMICSPFHub PFHub
This document summarizes a presentation on uncertainty quantification for phase equilibria and thermodynamics. It discusses a working group focused on this topic and applying these methods to thermodynamics modeling. It also introduces the open-source Phase Diagram Uncertainty Quantification (PDUQ) Python package, which leverages other software to perform uncertainty quantification on phase diagram predictions such as invariant positions, phase stability probabilities, and phase fraction distributions.
Implementing a neural network potential for exascale molecular dynamicsPFHub PFHub
The document discusses implementing a neural network potential for molecular dynamics simulations using the CabanaMD framework. Key points include:
- A neural network potential was implemented in CabanaMD using Kokkos/Cabana constructs, offering significant on-node scalability and the first GPU implementation of a neural network potential, showing up to 10x speedup over CPU.
- Data layout changes provided an additional 10% performance gain for the GPU implementation.
- For a nickel system, the GPU implementation achieved over 1 million atomsteps per second, vastly outperforming the water system.
- Future work includes exploring hierarchical parallelism and MPI scaling as well as applying machine learning techniques to other computational materials problems like phase
Community-Driven Benchmark Problems for Phase Field ModelingPFHub PFHub
This document describes benchmark problems for fluid flow and electrochemistry modeling using the phase field method. It summarizes two benchmark problems - Stokes flow of an incompressible fluid at low Reynolds number, and a simplified electrochemistry problem modeling charge conservation, distribution, and mass diffusion. The goals are to establish benchmark problems that allow comparison of different phase field modeling techniques and ensure confidence in using quantitative phase field results.
Phase-field modeling of crystal nucleation: Comparison with simulations and e...PFHub PFHub
The document summarizes a talk on phase-field modeling of crystal nucleation. It compares simulations using single-field phase-field models to molecular dynamics simulations and experiments for various materials. For nickel, water, and a Lennard-Jones system, the "standard" phase-field model agrees well with the simulations and experiments. However, for a hard-sphere system, a different phase-field model based on Ginzburg-Landau theory is needed. Further theoretical work is required to develop phase-field models that can accurately describe crystal nucleation across different materials.
Nucleation III: Phase-field crystal modeling of nucleation processPFHub PFHub
The document summarizes research on modeling nucleation processes using phase-field crystal modeling. It discusses how phase-field crystal models can capture nucleation and growth phenomena observed in experiments and atomistic simulations. Specifically, it describes how different phase-field crystal models are able to simulate:
1) Homogeneous and heterogeneous nucleation processes in 2D and 3D, including the effects of lattice mismatch and particle-induced nucleation.
2) Continuous cooling simulations that show amorphous phase formation prior to crystallization, similar to experimental observations in colloids.
3) Instantaneous quenching simulations that produce amorphous clusters and domains that facilitate heterogeneous nucleation of body-centered cubic crystals.
4
Using an Explicit Nucleation Model in PRISIMS-PF to Predict Precipate Microst...PFHub PFHub
This document summarizes a presentation on using explicit nucleation models in the phase field modeling framework PRISMS-PF to predict precipitate microstructures. It provides an overview of PRISMS-PF capabilities, discusses explicit versus noise-based nucleation approaches, and describes implementing classical nucleation theory-based explicit nucleation in PRISMS-PF. It also presents 2D simulations of β1 precipitate nucleation, growth, and coarsening in Mg-Nd alloys to demonstrate the framework.
Phase-field modeling of crystal nucleation I: Fundamentals and methodsPFHub PFHub
This document summarizes phase-field modeling of homogeneous crystal nucleation using two main methods. The first method adds fluctuations (noise) to the phase-field equations of motion to mimic natural nucleation. The noise amplitude is determined by the fluctuation-dissipation theorem. This models nucleation without assuming a sharp interface or bulk properties. The second method places supercritical crystal seeds randomly in space and time to model nucleation. Quantitative results from both methods are difficult to obtain due to limitations of classical nucleation theory. The document outlines the phase-field model and equations used, including discretization for simulation. It demonstrates convergence of results with decreasing grid spacing and time step when modeling crystal growth and nucleation with noise.
This document provides an update on Benchmark 6, which models the flow of a charged concentration field using a coupled Cahn-Hilliard-Poisson formulation. The previous formulation was unsatisfactory, so changes were made to make the model more physical and different from a block co-polymer problem. The new formulation includes a concentration-dependent mobility, neutralizing background charge, applied external field, and zero particle and charge flow boundary conditions. Some tests were run in MOOSE to check that the solution behaves reasonably by tuning parameters like the dielectric constant and mobility.
Educating Researchers Using the CHiMaD Benchmark ProblemsPFHub PFHub
The document discusses using benchmark problems from the CHiMaD to educate researchers on the phase-field method. It describes challenges students face in learning phase-field, such as determining simulation parameters and understanding physical meanings. The benchmark problems address these challenges by providing good parameterizations, exposing students to different problem types, and serving as references. Specific examples are given of benchmark problems being used to train new students, refresh experienced students, and teach a course. While the problems are generally effective, the document suggests providing more discretization guidance and uploaded results for comparison to make the problems even more useful for education.
Phase-field modeling of crystal nucleation II: Comparison with simulations an...PFHub PFHub
This document summarizes phase-field modeling of crystal nucleation. It discusses:
1) Homogeneous nucleation models using the phase-field method and their comparison to molecular dynamics simulations and experiments for systems like nickel and Lennard-Jones argon.
2) Applications of the phase-field model to heterogeneous systems like ice-water nucleation.
3) The effects of different double-well and interpolation functions on nucleation behavior in phase-field models.
The document provides an update on Benchmark 7, which uses the Method of Manufactured Solutions (MMS) to test the order of accuracy of phase field codes. It has three primary objectives: 1) teach about MMS, 2) demonstrate code accuracy, and 3) enable code performance comparisons. Benchmark 7 consists of three parts with increasingly demanding tests involving thinner interfaces and faster velocities. Feedback from the last meeting included potentially removing Part C and shortening the simulation time to reduce runtimes. The author presents results showing the temporal order of accuracy could be calculated with half the simulation time without a large impact. Other discussion points include fitting the spatial and temporal errors simultaneously and quantifying the source term strength.
Theoretical and Applied Phase-Field: Glimpses of the activities in IndiaPFHub PFHub
1. The document summarizes recent work on phase-field modeling from several research groups in India.
2. It describes applications of phase-field modeling to spinodal decomposition, grain growth, precipitate evolution, and multi-phase solidification.
3. It highlights a recent study by the author using phase-field modeling to predict the equilibrium shapes of coherent precipitates under the influence of elastic stresses. The model accounts for elastic anisotropy and different eigenstrain configurations.
The binding of cosmological structures by massless topological defectsSérgio Sacani
Assuming spherical symmetry and weak field, it is shown that if one solves the Poisson equation or the Einstein field
equations sourced by a topological defect, i.e. a singularity of a very specific form, the result is a localized gravitational
field capable of driving flat rotation (i.e. Keplerian circular orbits at a constant speed for all radii) of test masses on a thin
spherical shell without any underlying mass. Moreover, a large-scale structure which exploits this solution by assembling
concentrically a number of such topological defects can establish a flat stellar or galactic rotation curve, and can also deflect
light in the same manner as an equipotential (isothermal) sphere. Thus, the need for dark matter or modified gravity theory is
mitigated, at least in part.
Remote Sensing and Computational, Evolutionary, Supercomputing, and Intellige...University of Maribor
Slides from talk:
Aleš Zamuda: Remote Sensing and Computational, Evolutionary, Supercomputing, and Intelligent Systems.
11th International Conference on Electrical, Electronics and Computer Engineering (IcETRAN), Niš, 3-6 June 2024
Inter-Society Networking Panel GRSS/MTT-S/CIS Panel Session: Promoting Connection and Cooperation
https://www.etran.rs/2024/en/home-english/
Describing and Interpreting an Immersive Learning Case with the Immersion Cub...Leonel Morgado
Current descriptions of immersive learning cases are often difficult or impossible to compare. This is due to a myriad of different options on what details to include, which aspects are relevant, and on the descriptive approaches employed. Also, these aspects often combine very specific details with more general guidelines or indicate intents and rationales without clarifying their implementation. In this paper we provide a method to describe immersive learning cases that is structured to enable comparisons, yet flexible enough to allow researchers and practitioners to decide which aspects to include. This method leverages a taxonomy that classifies educational aspects at three levels (uses, practices, and strategies) and then utilizes two frameworks, the Immersive Learning Brain and the Immersion Cube, to enable a structured description and interpretation of immersive learning cases. The method is then demonstrated on a published immersive learning case on training for wind turbine maintenance using virtual reality. Applying the method results in a structured artifact, the Immersive Learning Case Sheet, that tags the case with its proximal uses, practices, and strategies, and refines the free text case description to ensure that matching details are included. This contribution is thus a case description method in support of future comparative research of immersive learning cases. We then discuss how the resulting description and interpretation can be leveraged to change immersion learning cases, by enriching them (considering low-effort changes or additions) or innovating (exploring more challenging avenues of transformation). The method holds significant promise to support better-grounded research in immersive learning.
ESPP presentation to EU Waste Water Network, 4th June 2024 “EU policies driving nutrient removal and recycling
and the revised UWWTD (Urban Waste Water Treatment Directive)”
Current Ms word generated power point presentation covers major details about the micronuclei test. It's significance and assays to conduct it. It is used to detect the micronuclei formation inside the cells of nearly every multicellular organism. It's formation takes place during chromosomal sepration at metaphase.
The debris of the ‘last major merger’ is dynamically youngSérgio Sacani
The Milky Way’s (MW) inner stellar halo contains an [Fe/H]-rich component with highly eccentric orbits, often referred to as the
‘last major merger.’ Hypotheses for the origin of this component include Gaia-Sausage/Enceladus (GSE), where the progenitor
collided with the MW proto-disc 8–11 Gyr ago, and the Virgo Radial Merger (VRM), where the progenitor collided with the
MW disc within the last 3 Gyr. These two scenarios make different predictions about observable structure in local phase space,
because the morphology of debris depends on how long it has had to phase mix. The recently identified phase-space folds in Gaia
DR3 have positive caustic velocities, making them fundamentally different than the phase-mixed chevrons found in simulations
at late times. Roughly 20 per cent of the stars in the prograde local stellar halo are associated with the observed caustics. Based
on a simple phase-mixing model, the observed number of caustics are consistent with a merger that occurred 1–2 Gyr ago.
We also compare the observed phase-space distribution to FIRE-2 Latte simulations of GSE-like mergers, using a quantitative
measurement of phase mixing (2D causticality). The observed local phase-space distribution best matches the simulated data
1–2 Gyr after collision, and certainly not later than 3 Gyr. This is further evidence that the progenitor of the ‘last major merger’
did not collide with the MW proto-disc at early times, as is thought for the GSE, but instead collided with the MW disc within
the last few Gyr, consistent with the body of work surrounding the VRM.
The technology uses reclaimed CO₂ as the dyeing medium in a closed loop process. When pressurized, CO₂ becomes supercritical (SC-CO₂). In this state CO₂ has a very high solvent power, allowing the dye to dissolve easily.
hematic appreciation test is a psychological assessment tool used to measure an individual's appreciation and understanding of specific themes or topics. This test helps to evaluate an individual's ability to connect different ideas and concepts within a given theme, as well as their overall comprehension and interpretation skills. The results of the test can provide valuable insights into an individual's cognitive abilities, creativity, and critical thinking skills
When I was asked to give a companion lecture in support of ‘The Philosophy of Science’ (https://shorturl.at/4pUXz) I decided not to walk through the detail of the many methodologies in order of use. Instead, I chose to employ a long standing, and ongoing, scientific development as an exemplar. And so, I chose the ever evolving story of Thermodynamics as a scientific investigation at its best.
Conducted over a period of >200 years, Thermodynamics R&D, and application, benefitted from the highest levels of professionalism, collaboration, and technical thoroughness. New layers of application, methodology, and practice were made possible by the progressive advance of technology. In turn, this has seen measurement and modelling accuracy continually improved at a micro and macro level.
Perhaps most importantly, Thermodynamics rapidly became a primary tool in the advance of applied science/engineering/technology, spanning micro-tech, to aerospace and cosmology. I can think of no better a story to illustrate the breadth of scientific methodologies and applications at their best.
1. Multi-phase-field simulations
with OpenPhase
Marvin Tegeler, Johannes Görler, Alexander Monas, Oleg Shchyglo and Ingo Steinbach
Interdisciplinary Centre for Advanced Materials Simulation, Ruhr-Universität Bochum, Bochum, Germany
5. 5
OpenPhase Toolbox
g
• Simulation of deformations
up to several hundred
percents.
• Examples:
• Hot rolling of steels.
• Virtual tensile tests.
Coarsening
Diffusion
Large
Deformation
Plasticity
Damage
Flow
9. 9
Introduction to the Multiphase Field Method
The Multiphase Field Method
A tool for the simulation of
microstructure evolution
A set of continuous scalar functions
1 in bulk, 0 when phase does not exist.
Description of regions of different
properties (crystallographic structure,
orientations, etc)
Motion of interfaces between regions
10. 10
Introduction to the Multiphase Field Method
compact 27-point stencil
N = Number of active phase fields in a
grid point
Active phase fields or
12. 12
Mg-Al Microstructure and Thermodynamics
Mg-Al alloys microstructure consist
of α-phase (HCP-Mg dendrites)
surrounded by closed shell Mg17Al12
β-phase
properties as corrosion resistance
depend on the microstructure
Goal:
Modeling as cast microstructures
using the phase field model
200µm
13. 13
Experimental as-cast Mg-Al Microstructure
0.3 K/s 1.0 K/s 25 K/s
1 mm
(a): furnace control (b): air cooling (c): water cooling
14. 14
Nucleation Modeling
Create a list of virtual particles, that satisfies a given
nucleation density
At every time step plant nuclei by creating a phase field
with value zero at the corresponding grid point, if the
parent phase is correct
Compute driving force , if remove
the corresponding virtual particle from the list, otherwise
remove phase field.
15. 15
Initial temperature: 875 K
Cooling rate: 10 K/s
Initial concentration: 5 at. % Al
System size: 200x200x200 μm
Grid spacing: 1.0 um
Solidification of MgAl
17. 17
Effect of cooling rate on solidification microstructure
5 K/s
15 K/s
25 K/s
200µm
Mg-5at.%Al
α-Mg
β-Mg
18. 18
α- and β-phase nucleation during solidification
α-Mg
β-Mg
Primary α-phase dendrites fill
most of the volume.
Secondary β-phase fills
interdendritic region.
19. 19
Evolution of microstructure during solidification
α-Mg
β-Mg
100µm
300³ µm = 27 mio cells
one week calculation
time on 96 cores
23. 23
α
α
β
20µm
Rapid coverage of α-liquid-interface with β-phase
β-phase covers the α-liquid-interface
Further β-phase growth depletes enclosed melt
Nucleation of tertiary α-phase is neccessary for complete
solidification
Monas A et al.; “Divorced Eutectic Solidification of Mg-Al Alloys”, JOM (2015)
24. 24
Mg-Al β-phase formation: experiment vs simulation
100µm 5µm
SEM-image of Mg-5%Al microstructure and enlarged view on the eutectic region.
dark: α-phase, bright: β-phase
Se-Jong Kim, Chang Dong Yim, KIMS, Korea
25. 25
Tutorial
OpenPhase can be downloaded at
http://www.openphase.de/upload/content/OpenPhase.V0.9.1.zip
The tutorial will use the SolidificationMgAl example.
In order to compile the OpenPhase library just run 'make' in the main directory.
To compile an example call ‘make’ in the corresponding directory.
38. 38
Work Loop
for(int tStep = OPSettings.tStart + 1; tStep <
OPSettings.nSteps + 1; tStep++)
{
Nuc.GenerateNucleationSites(Phi, Tx);
Nuc.PlantNuclei(Phi, tStep);
Sigma.CalculateHex(Phi);
Mu.CalculateHex(Phi, Tx);
DF.SetPhaseFractions(Phi);
DO.CalculatePhaseFieldIncrements(Phi, Sigma, Mu);
DF.GetDrivingForce(Phi, Cx, Tx, dG);
dG.Average(Phi, BC);
Nuc.CheckNuclei(Phi, Sigma, dG, tStep);
dG.MergePhaseFieldIncrements(Phi, Sigma, Mu);
Phi.NormalizeIncrements(BC, dt);
DF.Solve(Phi, Cx, Tx, BC, dt);
Phi.MergeIncrements(BC, dt);
Tx.Set(BC, Phi, 6.2e8, 1.773e6, 0, dt);
}
The correct phase field profile across the interface can only be obtained if the
driving force is constant across the interface and varies only along the
interface.
Therefore we calculate an average driving force , that is constant along
the normal direction of the interface.
39. 39
Work Loop
for(int tStep = OPSettings.tStart + 1; tStep <
OPSettings.nSteps + 1; tStep++)
{
Nuc.GenerateNucleationSites(Phi, Tx);
Nuc.PlantNuclei(Phi, tStep);
Sigma.CalculateHex(Phi);
Mu.CalculateHex(Phi, Tx);
DF.SetPhaseFractions(Phi);
DO.CalculatePhaseFieldIncrements(Phi, Sigma, Mu);
DF.GetDrivingForce(Phi, Cx, Tx, dG);
dG.Average(Phi, BC);
dG.MergePhaseFieldIncrements(Phi, Sigma, Mu);
Phi.NormalizeIncrements(BC, dt);
DF.Solve(Phi, Cx, Tx, BC, dt);
Phi.MergeIncrements(BC, dt);
Tx.Set(BC, Phi, 6.2e8, 1.773e6, 0, dt)}
The correct phase field profile across the interface can only be obtained if the
driving force is constant across the interface and varies only along the
interface.
Therefore we calculate an average driving force , that is constant along
the normal direction of the interface.
The average is calculated in two steps
with
40. 40
Work Loop
for(int tStep = OPSettings.tStart + 1; tStep <
OPSettings.nSteps + 1; tStep++)
{
Nuc.GenerateNucleationSites(Phi, Tx);
Nuc.PlantNuclei(Phi, tStep);
Sigma.CalculateHex(Phi);
Mu.CalculateHex(Phi, Tx);
DF.SetPhaseFractions(Phi);
DO.CalculatePhaseFieldIncrements(Phi, Sigma, Mu);
DF.GetDrivingForce(Phi, Cx, Tx, dG);
dG.Average(Phi, BC);
Nuc.CheckNuclei(Phi, Sigma, dG, tStep);
dG.MergePhaseFieldIncrements(Phi, Sigma, Mu);
Phi.NormalizeIncrements(BC, dt);
DF.Solve(Phi, Cx, Tx, BC, dt);
Phi.MergeIncrements(BC, dt);
Tx.Set(BC, Phi, 6.2e8, 1.773e6, 0, dt);
}
Check driving force of nuclei. Sucessfully planted nuclei are removed from
the list of nucleation sites.
46. 46
OpenPhase Solutions GmbH
• A company has been founded that offers support
• Focused on industry
• GUI is in development
• Creation of ProjectInput.opi
• Creation of the .cpp file
• Sanity check on input values
• GUI will be commercial software
• OpenPhase will stay free
Johannes Görler
Matthias Stratmann
48. 48
Parallelization
Thread (OpenMP)
Simultaneous execution of
sequences of instruction
Shared address space
Process (MPI)
Instance of a program
Own address space
Message Passing
All cores should be
used efficiently
49. 49
Parallelization
Active phase fields or
Dynamic storage for active phase field
Contributions to the evolution equation only by
active phase fields
Locally and temporally different number of active
phase fields
Number of operations in each grid point can be
different and can change over time.
52. 52
Parallelization
The wide halo avoids communication at the expense of additional work.
This is used to limit us to one communication step per time step.
54. 54
Load-balancing by Graph-partitioning
Assignment of sub-
domains to processes.
Simultaneous
minimization of imbalance
and communication
Graph-partitioning
problem with vertex
weights
Coloring of the graph with
minimal edge cut
Constrainted sum of the
vertex weights with the
same color
Block ↔ Vertex
Communication ↔ Edge
Load ↔ Weight
Problem:
No accurate current polynomial algorithm
55. 55
Load-balancing by Graph-partitioning
Greedy Graph-Partitioner
1. Start with color n = 1
2. Choose an uncolored vertex that
increases the edge cut the least
3. Color it with color n
4. If the sum of vertex weights with
color n is larger than set
n = n+1
5. If there are any uncolored vertices,
go to 2
56. 56
Load-balancing by Graph-partitioning
Greedy Graph-Partitioner
1. Start with color n = 1
2. Choose an uncolored vertex that
increases the edge cut the least
3. Color it with color n
4. If the sum of vertex weights with
color n is larger than set
n = n+1
5. If there are any uncolored vertices,
go to 2
57. 57
Load-balancing by Graph-partitioning
Graph Partitioning
The Greedy Graph-Partitioner fulfills
Because the last vertex added to each color fulfills
Total work on process i.
Average work .
Maximum work among blocks.
Reducing limits the maximum load-imbalance.
This can be achieved by splitting blocks into smaller blocks.
60. 60
Load-balancing by Graph-partitioning
Problem: The cost of splitting is unknown.
Self-Profiling in order to approximate the cost.
Measure time for computations on each block.
Fit parameters in a cost function
that maps the number of phase fields in
each grid point to the computation time.
This information is also used to determine the
optimal cutting plane.
67. 67
Load-balancing by Graph-partitioning
Hybrid-Parallelism reduces the
number of MPI-processes.
The number of blocks is reduced,
the blocks become larger.
Less overhead is created by the
wide halo.
A large number of threads loses
efficiency.
Only one thread per process
participates in communication.
Threads created on different sockets
can have slow memory access.
The best performance was seen with 6 or 12 threads per process.
68. 68
Load-balancing using Phase Field
Load-balancing aims at simulatenous
reduction of idle time and communication.
Sub-domains need to
have the same
amount of work.
Surface between
sub-domains should
be minimized.
Idle time Communication
With an appropriate driving force the
multiphase field method can achieve this.
69. 69
Load-balancing using Phase Field
Domain decompostion with one sub-domain per process .
Each process is associated with a phase field .
The associated sub-domain is determined by the phase field .
Balancing of the work between adjacent domains and by a driving force
that drives the interface into the direction of the higher computational load.
An isotropic interface energy reduces the surface area between domains.
70. 70
Load-balancing using Phase Field
Application to the Phase Field Method
Two instances of phase field
Simulation
Load-balancing
Using Wide Halo
71. 71
Load-balancing using Phase Field
Application to the Phase Field Method
Two instances of phase field
Simulation
Load-balancing
Using Wide Halo
Both on the same rectangular sub-
domain
Interior points of the sub-domains can
overlap.
75. 75
Load-balancing using Phase Field
Application to the Phase Field Method
Two instances of phase field
Simulation
Load-balancing
Using Wide Halo
Both on the same rectangular sub-
domain , in which is the majority
phase.
Interior points of the sub-domains can
overlap.
76. 76
Load-balancing using Phase Field
Applied to Molecular Dynamics
Cell-based molecular dynamics
Lennard-Jones potential
Start with a simple domain decomposition
Colors indicate processes
The phase fields are only updated with a probability of
With the maximum load among processes 𝜔 𝑚𝑎𝑥, the number of processes 𝑁 𝑝 and the
average time for load-balancing 𝑇𝐿𝐵.
80. 80
Summary
OpenPhase is a flexible multi-phase-field framework,
that can handle an arbitrary number of phase fields
for a variety of applications
MPI and OpenMP parallelization allow an efficient
usage of computational resources.
81. 81
Summary
OpenPhase is a flexible multi-phase-field framework,
that can handle an arbitrary number of phase fields
for a variety of applications
MPI and OpenMP parallelization allow an efficient
usage of computational resources.
Thank you!