The document summarizes Adam Cadien's research on liquid polymorphism in cerium and germanium using density functional theory simulations. Key findings include:
1) Discovering a new liquid-liquid phase transition in cerium through simulations that confirmed experimental results.
2) Predicting evidence of multiple liquid phases in germanium through the first ab initio study of liquid germanium.
3) Forming the first nearly hyperuniform glassy structure of a semiconductor in germanium and analyzing the unique properties and phase transitions of the different liquid and amorphous phases of germanium.
International Journal of Mathematics and Statistics Invention (IJMSI)inventionjournals
International Journal of Mathematics and Statistics Invention (IJMSI) is an international journal intended for professionals and researchers in all fields of computer science and electronics. IJMSI publishes research articles and reviews within the whole field Mathematics and Statistics, new teaching methods, assessment, validation and the impact of new technologies and it will continue to provide information on the latest trends and developments in this ever-expanding subject. The publications of papers are selected through double peer reviewed to ensure originality, relevance, and readability. The articles published in our journal can be accessed online.
In this paper, the unsteady motion of a spherical particle rolling down an inclined tube in a
Newtonian fluid for a range of Reynolds numbers was solved using a simulation method called
the Differential Transformation Method (DTM). The concept of differential transformation is
briefly introduced, and then we employed it to derive solution of nonlinear equation. The
obtained results for displacement, velocity and acceleration of the motion from DTM are
compared with those from numerical solution to verify the accuracy of the proposed method.
The effects of particle diameter (size), continues phase viscosity and inclination angles was
studied. As an important result it was found that the inclination angle does not affect the
acceleration duration. The results reveal that the Differential Transformation Method can achieve suitable results in predicting the solution of such problems.
In this paper, linear graphical method, moment method and inverse function method are first applied in the laboratory test of one dimensional sand column device, determining the longitudinal dispersion coefficient. The longitudinal dispersions for five groups of sand taken from 20cm below the ground surface in the Oil Refinery of China Petroleum Ningxia Filial are obtained. On this basis, the problems within the calculation process when the three kinds of methods are applied into actual data were discussed. It can be readily concluded that the three values of dispersion coefficients are approximate, and the errors caused by the subjective factors of artificial mapping and numerical reading were avoided. The inverse function method is recommended to apply for the high accuracy, sample calculation process, less known conditions and better linearity.
Synthesis and characterization of some Chromium(III) complexes of dibasic tri...IJERA Editor
Coordination complexes of Cr(III)with four tridentate Schiff base ligands viz. N-(2-hydroxy-1-naphthaldehyde)- -(4-nitrobenzoyl)hydrazone(HNNH = H2L 1 ), N-(2-hydroxy-4-methoxybenzaldehyde)- -(2-furoyl) hydrazone (HMFH = H2L 2 ), N-(2-hydroxyacetophenone)- -(2-theonyl) hydrazone (HATH = H2L 3 ) and N-(2- hydroxy-5-methylacetophenone)- -(3-toloyl) hydrazone (HMAT = H2L 4 ) have been synthesized and characterized by elemental analysis, magnetic susceptibility, molar conductance, thermogravimetric analysis and spectral (IR, electronic, NMR) measurements. IR spectra indicates that the ligand behave as dibasic tridentate ligand in a chelate coordinating to Cr(III) ion through ketonic oxygen, azomethine nitrogen and by both enolic and phenolic protons (except in H2L 1 by naphtholic oxygen atom) via double deprotonation of ligands. The magnetic and spectral data indicate chelate in octahedral environment and analytical data suggest 1:1 stoichiometries for the complexes
International Journal of Mathematics and Statistics Invention (IJMSI)inventionjournals
International Journal of Mathematics and Statistics Invention (IJMSI) is an international journal intended for professionals and researchers in all fields of computer science and electronics. IJMSI publishes research articles and reviews within the whole field Mathematics and Statistics, new teaching methods, assessment, validation and the impact of new technologies and it will continue to provide information on the latest trends and developments in this ever-expanding subject. The publications of papers are selected through double peer reviewed to ensure originality, relevance, and readability. The articles published in our journal can be accessed online.
In this paper, the unsteady motion of a spherical particle rolling down an inclined tube in a
Newtonian fluid for a range of Reynolds numbers was solved using a simulation method called
the Differential Transformation Method (DTM). The concept of differential transformation is
briefly introduced, and then we employed it to derive solution of nonlinear equation. The
obtained results for displacement, velocity and acceleration of the motion from DTM are
compared with those from numerical solution to verify the accuracy of the proposed method.
The effects of particle diameter (size), continues phase viscosity and inclination angles was
studied. As an important result it was found that the inclination angle does not affect the
acceleration duration. The results reveal that the Differential Transformation Method can achieve suitable results in predicting the solution of such problems.
In this paper, linear graphical method, moment method and inverse function method are first applied in the laboratory test of one dimensional sand column device, determining the longitudinal dispersion coefficient. The longitudinal dispersions for five groups of sand taken from 20cm below the ground surface in the Oil Refinery of China Petroleum Ningxia Filial are obtained. On this basis, the problems within the calculation process when the three kinds of methods are applied into actual data were discussed. It can be readily concluded that the three values of dispersion coefficients are approximate, and the errors caused by the subjective factors of artificial mapping and numerical reading were avoided. The inverse function method is recommended to apply for the high accuracy, sample calculation process, less known conditions and better linearity.
Synthesis and characterization of some Chromium(III) complexes of dibasic tri...IJERA Editor
Coordination complexes of Cr(III)with four tridentate Schiff base ligands viz. N-(2-hydroxy-1-naphthaldehyde)- -(4-nitrobenzoyl)hydrazone(HNNH = H2L 1 ), N-(2-hydroxy-4-methoxybenzaldehyde)- -(2-furoyl) hydrazone (HMFH = H2L 2 ), N-(2-hydroxyacetophenone)- -(2-theonyl) hydrazone (HATH = H2L 3 ) and N-(2- hydroxy-5-methylacetophenone)- -(3-toloyl) hydrazone (HMAT = H2L 4 ) have been synthesized and characterized by elemental analysis, magnetic susceptibility, molar conductance, thermogravimetric analysis and spectral (IR, electronic, NMR) measurements. IR spectra indicates that the ligand behave as dibasic tridentate ligand in a chelate coordinating to Cr(III) ion through ketonic oxygen, azomethine nitrogen and by both enolic and phenolic protons (except in H2L 1 by naphtholic oxygen atom) via double deprotonation of ligands. The magnetic and spectral data indicate chelate in octahedral environment and analytical data suggest 1:1 stoichiometries for the complexes
Particle and field based methods for complex fluids and soft materialsAmit Bhattacharjee
Presentation about various problems solved at space and time in our beautiful planet at IISER Mohali. Discusses on problems on atomistic to mesoscopic to macroscopic domain, so as time ranging from femto-pico-micro-mili to seconds.
A seminar presented in "CompFlu16" at IIIT Hyderabad in December 2016 on homogeneous nucleation kinetics in anisotropic liquids using a Landau-de Gennes field theoretic study.
The International Journal of Engineering & Science is aimed at providing a platform for researchers, engineers, scientists, or educators to publish their original research results, to exchange new ideas, to disseminate information in innovative designs, engineering experiences and technological skills. It is also the Journal's objective to promote engineering and technology education. All papers submitted to the Journal will be blind peer-reviewed. Only original articles will be published.
The papers for publication in The International Journal of Engineering& Science are selected through rigorous peer reviews to ensure originality, timeliness, relevance, and readability.
Theoretical work submitted to the Journal should be original in its motivation or modeling structure. Empirical analysis should be based on a theoretical framework and should be capable of replication. It is expected that all materials required for replication (including computer programs and data sets) should be available upon request to the authors.
International Journal of Engineering Research and Applications (IJERA) is an open access online peer reviewed international journal that publishes research and review articles in the fields of Computer Science, Neural Networks, Electrical Engineering, Software Engineering, Information Technology, Mechanical Engineering, Chemical Engineering, Plastic Engineering, Food Technology, Textile Engineering, Nano Technology & science, Power Electronics, Electronics & Communication Engineering, Computational mathematics, Image processing, Civil Engineering, Structural Engineering, Environmental Engineering, VLSI Testing & Low Power VLSI Design etc.
Kinetic pathways to the isotropic-nematic phase transformation: a mean field ...Amit Bhattacharjee
Here we illustrate the classic Ginzburg-Landau-de Gennes theory of isotropic nematic phase transition and show how fluctuations as well as deterministic kinetics can lead to phase equilibria.
Electrochemical CO2 reduction reaction (eCO2RR) is performed on two
intermetallic compounds formed by copper and gallium metals (CuGa2
and Cu9Ga4). Among them, CuGa2 selectively converts CO2 to methanol
with remarkable Faradaic efficiency of 77.26% at an extremely low potential of −0.3 V vs RHE. The high performance of CuGa2 compared to
Cu9Ga4 is driven by its unique 2D structure, which retains surface and
subsurface oxide species (Ga2O3) even in the reduction atmosphere. The
Ga2O3 species is mapped by X-ray photoelectron spectroscopy (XPS) and
X-ray absorption fine structure (XAFS) techniques and electrochemical
measurements. The eCO2RR selectivity to methanol are decreased at
higher potential due to the lattice expansion caused by the reduction of
the Ga2O3, which is probed by in situ XAFS, quasi in situ powder X-ray
diffraction, and ex situ XPS measurements. The mechanism of the formation of methanol is visualized by in situ infrared (IR) spectroscopy and the
source of the carbon of methanol at the molecular level is confirmed from
the isotope-labeling experiments in presence of 13CO2. Finally, to minimize
the mass transport limitations and improve the overall eCO2RR performance, a poly(tetrafluoroethylene)-based gas diffusion electrode is used in
the flow cell configuration.
Los días 22 y 23 de junio de 2016 organizamos en la Fundación Ramón Areces un simposio internacional sobre 'Materiales bidimensionales: explorando los límites de la física y la ingeniería'. En colaboración con el Massachusetts Institute of Technology (MIT), científicos de este prestigioso centro de investigación mostraron las propiedades únicas de materiales como el grafeno, de solo un átomo de espesor, y al mismo tiempo más resistente que el acero y mucho más ligero.
2018-11-26 Investigation of the band structure of quantum wells based on gapl...LeonidBovkun
The present PhD thesis primarily aims at filling some of existing gaps in our understanding of the electronic band structure in 2D and quasi-2D heterostructures based on HgTe/HgCdTe and InAs/InSb materials, which both may be tuned into topologically insulating phase using particular structural parameter. To explore their properties, the primal experimental technique, infrared and THz magneto-spectroscopy operating in a broad of magnetic fields, is combined with complementary magneto-transport measurements. This combination of experimental methods allows us to get valuable insights into electronic states not only at the Fermi energy, but also in relatively broad vicinity.
International Journal of Engineering and Science Invention (IJESI)inventionjournals
International Journal of Engineering and Science Invention (IJESI) is an international journal intended for professionals and researchers in all fields of computer science and electronics. IJESI publishes research articles and reviews within the whole field Engineering Science and Technology, new teaching methods, assessment, validation and the impact of new technologies and it will continue to provide information on the latest trends and developments in this ever-expanding subject. The publications of papers are selected through double peer reviewed to ensure originality, relevance, and readability. The articles published in our journal can be accessed online.
Prof Tom Trainor (University of Washington, Seattle, USA)Rene Kotze
TITLE: Two cultures in high energy nuclear physics
Since the mid eighties a community originating within the Bevalac program at the LBNL has sought to achieve formation of a color-deconfined quark-gluon plasma in heavy ion (A-A) collisions using successively higher collision energies at the AGS, SPS, RHIC and now the LHC, emphasizing a flowing dense "partonic" medium as the principal phenomenon. During much of the same period the high energy physics (HEP) community studying elementary collisions (e-e, e-p, p-p) developed the modern theory of QCD, emphasizing dijet production (fragmentation of scattered partons to observable hadrons) as the principal (calculable) phenomenon. Initially it was assumed that the QGP phenomenon in most-central A-A collisions might be distinguished from the HEP dijet phenomenon in elementary collisions. However, strong overlaps in phenomenology have revealed significant conflicts between QGP and HEP "cultures," especially at RHIC and LHC energies. In this talk I review some of the history and contrast an assortment of experimental evidence and interpretations from the two cultures with suggested conflict resolution.
Observation of Io’s Resurfacing via Plume Deposition Using Ground-based Adapt...Sérgio Sacani
Since volcanic activity was first discovered on Io from Voyager images in 1979, changes
on Io’s surface have been monitored from both spacecraft and ground-based telescopes.
Here, we present the highest spatial resolution images of Io ever obtained from a groundbased telescope. These images, acquired by the SHARK-VIS instrument on the Large
Binocular Telescope, show evidence of a major resurfacing event on Io’s trailing hemisphere. When compared to the most recent spacecraft images, the SHARK-VIS images
show that a plume deposit from a powerful eruption at Pillan Patera has covered part
of the long-lived Pele plume deposit. Although this type of resurfacing event may be common on Io, few have been detected due to the rarity of spacecraft visits and the previously low spatial resolution available from Earth-based telescopes. The SHARK-VIS instrument ushers in a new era of high resolution imaging of Io’s surface using adaptive
optics at visible wavelengths.
Particle and field based methods for complex fluids and soft materialsAmit Bhattacharjee
Presentation about various problems solved at space and time in our beautiful planet at IISER Mohali. Discusses on problems on atomistic to mesoscopic to macroscopic domain, so as time ranging from femto-pico-micro-mili to seconds.
A seminar presented in "CompFlu16" at IIIT Hyderabad in December 2016 on homogeneous nucleation kinetics in anisotropic liquids using a Landau-de Gennes field theoretic study.
The International Journal of Engineering & Science is aimed at providing a platform for researchers, engineers, scientists, or educators to publish their original research results, to exchange new ideas, to disseminate information in innovative designs, engineering experiences and technological skills. It is also the Journal's objective to promote engineering and technology education. All papers submitted to the Journal will be blind peer-reviewed. Only original articles will be published.
The papers for publication in The International Journal of Engineering& Science are selected through rigorous peer reviews to ensure originality, timeliness, relevance, and readability.
Theoretical work submitted to the Journal should be original in its motivation or modeling structure. Empirical analysis should be based on a theoretical framework and should be capable of replication. It is expected that all materials required for replication (including computer programs and data sets) should be available upon request to the authors.
International Journal of Engineering Research and Applications (IJERA) is an open access online peer reviewed international journal that publishes research and review articles in the fields of Computer Science, Neural Networks, Electrical Engineering, Software Engineering, Information Technology, Mechanical Engineering, Chemical Engineering, Plastic Engineering, Food Technology, Textile Engineering, Nano Technology & science, Power Electronics, Electronics & Communication Engineering, Computational mathematics, Image processing, Civil Engineering, Structural Engineering, Environmental Engineering, VLSI Testing & Low Power VLSI Design etc.
Kinetic pathways to the isotropic-nematic phase transformation: a mean field ...Amit Bhattacharjee
Here we illustrate the classic Ginzburg-Landau-de Gennes theory of isotropic nematic phase transition and show how fluctuations as well as deterministic kinetics can lead to phase equilibria.
Electrochemical CO2 reduction reaction (eCO2RR) is performed on two
intermetallic compounds formed by copper and gallium metals (CuGa2
and Cu9Ga4). Among them, CuGa2 selectively converts CO2 to methanol
with remarkable Faradaic efficiency of 77.26% at an extremely low potential of −0.3 V vs RHE. The high performance of CuGa2 compared to
Cu9Ga4 is driven by its unique 2D structure, which retains surface and
subsurface oxide species (Ga2O3) even in the reduction atmosphere. The
Ga2O3 species is mapped by X-ray photoelectron spectroscopy (XPS) and
X-ray absorption fine structure (XAFS) techniques and electrochemical
measurements. The eCO2RR selectivity to methanol are decreased at
higher potential due to the lattice expansion caused by the reduction of
the Ga2O3, which is probed by in situ XAFS, quasi in situ powder X-ray
diffraction, and ex situ XPS measurements. The mechanism of the formation of methanol is visualized by in situ infrared (IR) spectroscopy and the
source of the carbon of methanol at the molecular level is confirmed from
the isotope-labeling experiments in presence of 13CO2. Finally, to minimize
the mass transport limitations and improve the overall eCO2RR performance, a poly(tetrafluoroethylene)-based gas diffusion electrode is used in
the flow cell configuration.
Los días 22 y 23 de junio de 2016 organizamos en la Fundación Ramón Areces un simposio internacional sobre 'Materiales bidimensionales: explorando los límites de la física y la ingeniería'. En colaboración con el Massachusetts Institute of Technology (MIT), científicos de este prestigioso centro de investigación mostraron las propiedades únicas de materiales como el grafeno, de solo un átomo de espesor, y al mismo tiempo más resistente que el acero y mucho más ligero.
2018-11-26 Investigation of the band structure of quantum wells based on gapl...LeonidBovkun
The present PhD thesis primarily aims at filling some of existing gaps in our understanding of the electronic band structure in 2D and quasi-2D heterostructures based on HgTe/HgCdTe and InAs/InSb materials, which both may be tuned into topologically insulating phase using particular structural parameter. To explore their properties, the primal experimental technique, infrared and THz magneto-spectroscopy operating in a broad of magnetic fields, is combined with complementary magneto-transport measurements. This combination of experimental methods allows us to get valuable insights into electronic states not only at the Fermi energy, but also in relatively broad vicinity.
International Journal of Engineering and Science Invention (IJESI)inventionjournals
International Journal of Engineering and Science Invention (IJESI) is an international journal intended for professionals and researchers in all fields of computer science and electronics. IJESI publishes research articles and reviews within the whole field Engineering Science and Technology, new teaching methods, assessment, validation and the impact of new technologies and it will continue to provide information on the latest trends and developments in this ever-expanding subject. The publications of papers are selected through double peer reviewed to ensure originality, relevance, and readability. The articles published in our journal can be accessed online.
Prof Tom Trainor (University of Washington, Seattle, USA)Rene Kotze
TITLE: Two cultures in high energy nuclear physics
Since the mid eighties a community originating within the Bevalac program at the LBNL has sought to achieve formation of a color-deconfined quark-gluon plasma in heavy ion (A-A) collisions using successively higher collision energies at the AGS, SPS, RHIC and now the LHC, emphasizing a flowing dense "partonic" medium as the principal phenomenon. During much of the same period the high energy physics (HEP) community studying elementary collisions (e-e, e-p, p-p) developed the modern theory of QCD, emphasizing dijet production (fragmentation of scattered partons to observable hadrons) as the principal (calculable) phenomenon. Initially it was assumed that the QGP phenomenon in most-central A-A collisions might be distinguished from the HEP dijet phenomenon in elementary collisions. However, strong overlaps in phenomenology have revealed significant conflicts between QGP and HEP "cultures," especially at RHIC and LHC energies. In this talk I review some of the history and contrast an assortment of experimental evidence and interpretations from the two cultures with suggested conflict resolution.
Observation of Io’s Resurfacing via Plume Deposition Using Ground-based Adapt...Sérgio Sacani
Since volcanic activity was first discovered on Io from Voyager images in 1979, changes
on Io’s surface have been monitored from both spacecraft and ground-based telescopes.
Here, we present the highest spatial resolution images of Io ever obtained from a groundbased telescope. These images, acquired by the SHARK-VIS instrument on the Large
Binocular Telescope, show evidence of a major resurfacing event on Io’s trailing hemisphere. When compared to the most recent spacecraft images, the SHARK-VIS images
show that a plume deposit from a powerful eruption at Pillan Patera has covered part
of the long-lived Pele plume deposit. Although this type of resurfacing event may be common on Io, few have been detected due to the rarity of spacecraft visits and the previously low spatial resolution available from Earth-based telescopes. The SHARK-VIS instrument ushers in a new era of high resolution imaging of Io’s surface using adaptive
optics at visible wavelengths.
Comparing Evolved Extractive Text Summary Scores of Bidirectional Encoder Rep...University of Maribor
Slides from:
11th International Conference on Electrical, Electronics and Computer Engineering (IcETRAN), Niš, 3-6 June 2024
Track: Artificial Intelligence
https://www.etran.rs/2024/en/home-english/
Seminar of U.V. Spectroscopy by SAMIR PANDASAMIR PANDA
Spectroscopy is a branch of science dealing the study of interaction of electromagnetic radiation with matter.
Ultraviolet-visible spectroscopy refers to absorption spectroscopy or reflect spectroscopy in the UV-VIS spectral region.
Ultraviolet-visible spectroscopy is an analytical method that can measure the amount of light received by the analyte.
Earliest Galaxies in the JADES Origins Field: Luminosity Function and Cosmic ...Sérgio Sacani
We characterize the earliest galaxy population in the JADES Origins Field (JOF), the deepest
imaging field observed with JWST. We make use of the ancillary Hubble optical images (5 filters
spanning 0.4−0.9µm) and novel JWST images with 14 filters spanning 0.8−5µm, including 7 mediumband filters, and reaching total exposure times of up to 46 hours per filter. We combine all our data
at > 2.3µm to construct an ultradeep image, reaching as deep as ≈ 31.4 AB mag in the stack and
30.3-31.0 AB mag (5σ, r = 0.1” circular aperture) in individual filters. We measure photometric
redshifts and use robust selection criteria to identify a sample of eight galaxy candidates at redshifts
z = 11.5 − 15. These objects show compact half-light radii of R1/2 ∼ 50 − 200pc, stellar masses of
M⋆ ∼ 107−108M⊙, and star-formation rates of SFR ∼ 0.1−1 M⊙ yr−1
. Our search finds no candidates
at 15 < z < 20, placing upper limits at these redshifts. We develop a forward modeling approach to
infer the properties of the evolving luminosity function without binning in redshift or luminosity that
marginalizes over the photometric redshift uncertainty of our candidate galaxies and incorporates the
impact of non-detections. We find a z = 12 luminosity function in good agreement with prior results,
and that the luminosity function normalization and UV luminosity density decline by a factor of ∼ 2.5
from z = 12 to z = 14. We discuss the possible implications of our results in the context of theoretical
models for evolution of the dark matter halo mass function.
Salas, V. (2024) "John of St. Thomas (Poinsot) on the Science of Sacred Theol...Studia Poinsotiana
I Introduction
II Subalternation and Theology
III Theology and Dogmatic Declarations
IV The Mixed Principles of Theology
V Virtual Revelation: The Unity of Theology
VI Theology as a Natural Science
VII Theology’s Certitude
VIII Conclusion
Notes
Bibliography
All the contents are fully attributable to the author, Doctor Victor Salas. Should you wish to get this text republished, get in touch with the author or the editorial committee of the Studia Poinsotiana. Insofar as possible, we will be happy to broker your contact.
Phenomics assisted breeding in crop improvementIshaGoswami9
As the population is increasing and will reach about 9 billion upto 2050. Also due to climate change, it is difficult to meet the food requirement of such a large population. Facing the challenges presented by resource shortages, climate
change, and increasing global population, crop yield and quality need to be improved in a sustainable way over the coming decades. Genetic improvement by breeding is the best way to increase crop productivity. With the rapid progression of functional
genomics, an increasing number of crop genomes have been sequenced and dozens of genes influencing key agronomic traits have been identified. However, current genome sequence information has not been adequately exploited for understanding
the complex characteristics of multiple gene, owing to a lack of crop phenotypic data. Efficient, automatic, and accurate technologies and platforms that can capture phenotypic data that can
be linked to genomics information for crop improvement at all growth stages have become as important as genotyping. Thus,
high-throughput phenotyping has become the major bottleneck restricting crop breeding. Plant phenomics has been defined as the high-throughput, accurate acquisition and analysis of multi-dimensional phenotypes
during crop growing stages at the organism level, including the cell, tissue, organ, individual plant, plot, and field levels. With the rapid development of novel sensors, imaging technology,
and analysis methods, numerous infrastructure platforms have been developed for phenotyping.
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/
1. The Structure and Dynamics of Monatomic
Liquid Polymorphs - Case Studies of Cerium and
Germanium
Adam Cadien
Committee Members
Howard Sheng
Estela Blaisten-Barojas
Dimitrios Papaconstantopoulos
Amarda Shehu
School of Physics, Astronomy and Computational Science
George Mason University
Fairfax, Virginia 22030
acadien@gmu.edu
April 24, 2015
5. Origins of Liquid Structure
Geometric Approach to the Structure of Liquids J. D. Bernal, 183 Nature (1959)
Coordination of Randomly Packed Spheres J. D. Bernal, 188 Nature (1960), 2/42
6. Polyamorphism
Y. Katayama, T. Mizutani, W. Utsumi, O. Shimomura, M. Yamakata and
K. Funakoshi; Nature, 403, 170 (2000)
A. Cadien, Q. Hu, Y. Meng, Y. Cheng, M. Chen, J. Shu, H. Mao, H.
Sheng, PRL, 110 2013, 3/42
9. Research Contribution
1. Discovered a new Liquid-Liquid Phase transtion in
Cerium.
Experimental findings confirmed through simulation.
2. Predicted the existence of the first monatomic liquid
critical point.
3. First Ab-Initio study of Liquid Germanium.
4. Found strong evidence of multiple liquid phases in
Germanium.
5. Achieved the first Nearly Hyperuniform glassy structure of
a semiconductor in Ab-Initio simulation.
, 6/42
10. Open Questions - Objectives for Studying Germanium
Glasses
How many unique amorphous structures does Germanium
form?
Is there unknown order in the glass structure?
Hyperuniformity?
How stable are these phases?
How do glasses form, how do they melt?
Liquids
Does Germanium have multiple liquid phases?
Under what conditions are they (meta)stable?
What are their unique properties?
What is the thermodynamic justification for polyamorphism?
Is multiple liquid phases linked to the glass transition?
, 7/42
11. Germanium
Germanium Phase Diagram
dP
dT
=
∆s
∆V
Negative Melt Curve
(dP/dT) at low pressures
Liquid and
Diamond(cF8) phase are
drastically different
materials
Is there a 2nd liquid that is similar to cF8?
S. Sastry, C. A. Angell, Nature Materials 2, pp739-743 (2003), 8/42
12. Simulation Method
Density Functional Theory (DFT); The trade off:
Ab initio is predictive without empirical data.
Scales horribly: roughly O(N3)
Simulation can access
short time scales
Model potentials can
be misleading
Sacrifice time for
accuracy
J. Glosli, F. Ree, PRL 82, 4659 (1999)
C. Wu, J. Glosli, G. Galli, F.Ree, PRL 89, 135701 (2002), 9/42
14. Structural Analysis
Coordination: Number of neighbors within rcut
ncn = 4πρ
rmin
0
rg(r)dr
Tetrahedral Order Parameter: Geometric property
Si
ang = 1 −
3
8
3
j=1
4
k=j+1
cos Ψjk +
1
3
2
Bond Orientation Parameter: Spherical Harmonics
Qi
l =
4π
2l + 1
l
m=−l
| ¯Qlm |
1
2
where, ¯Qlm =
1
Nb
Nb
j=1
Ylm(θ(rj ), φ(rj ))
, 11/42
15. Forming Amorphous Germanium
Quenching: Cool the material fast enough to avoid crystallization.
Canonical Dynamics (NVT), 288 atoms.
Takes ∼26 hours each across 256 cores.
, 12/42
16. Microstructure
24˚A3
/atom - Low Density
Amorphous (LDA)
Coordination = 4
Bond Order Q3 = 0.60
Tetrahedrality = 0.9
Bond Length = 2.51˚A
20˚A3
/atom - High Density
Amorphous (HDA)
Coordination = 6
Bond Order Q3 = 0.35
Tetrahedrality = 0.6
Bond Length = 2.72˚A
Tetrahedrons → Shorter Bonds & Fewer Neighbors → Lower Density
, 13/42
19. Hyperuniform Structures: Ideal Glass?
Uniformity measured by structure factor1: S(Q → 0) =
N2
− N 2
N
1
J. Hansen and I. McDonald, “Theory of Simple Liquids”, 1986
S. Torquato and F. H. Stillinger, Physical Review E, 68, 041113 1-25 (2003)., 16/42
20. Structure Factor at Long Wavelengths
Approach Q → 0 from another dimension, R. Shape function:
α(r; R) = (1 − r/2R)2
(1 + r/4R)
S(Q → 0, R) = 1 +
∞
0
e−iqr
rG(r)α(r; R)dr
S. Torquato and F. Stillinger, PRE, 68, 041113 (2003)
A. de Graff and M. Thorpe, Acta Cryst, A66, pp22-31 (2010), 17/42
21. Hyperuniform Structures: Ideal Glass?
Uniformity measured by structure factor1: S(Q → 0) =
N2
− N 2
N
S(Q → 0) = 0 S(Q → 0)HULDA = 0.068 ± 0.009
S(Q → 0)WWW = 0.073 ± 0.010
1
J. Hansen and I. McDonald, “Theory of Simple Liquids”, 1986
S. Torquato and F. H. Stillinger, Physical Review E, 68, 041113 1-25 (2003)., 18/42
22. HDA - Hyperuniform LDA Transition
Mimic Experimental Compression
Each point - NVT
Relax each point
via CJ opt.
Shrink volume -
compression
Expand volume -
decompression
Test reversibility
0K Transition point.
, 19/42
23. HULDA Transition Pressure
Calculated transition at 6.4GPa. Agrees with experiment (6GPa)1.
1
O. Shimomura, S. Minomura, N. Sakai, K. Asaumi, K. Tamura, J. Fukushima,
and H. Endo. Philo. Mag., 29 pp547558 (1974), 20/42
24. Electronic Density of States
Histogram of band energies.
288 atom samples, 4x4x4 K-Points. E-Fermi is set to 0.0eV.
G. Kresse and J. Hafner, PRB, 47 pp558-561 (1993)
N. Bernstein and J. Mehl and D. Papaconstantopoulos, PRB, 66 075212 (2002), 21/42
25. Glasses Study Summary
Phase Coord. Bond Len. Symmetry Conduction
LDA ∼ 4 2.51˚A tetrahedral semimetal
HDA ∼ 6 2.72˚A octahedral metal
HDL 6-9 2.69˚A octahedral/random metal
Quenching HDL forms LDA somewhere near 650K at
24˚A3/atom
LDA becomes nearly hyperuniform through annealing or slow
quenching
Is the Low Density phase amorphous or liquid?
HDA is difficult to form and likely contains crystal fragments
LDA transition to HDA at 6GPa
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33. van Hove Function
Gs(r, t) = 1
N i<N δ(r − ri(t) + ri(0))
The probability an atom has moved a distance r, in time t.
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34. van Hove Function
Gs(r, t) = 1
N i<N δ(r − ri(t) + ri(0))
The probability an atom has moved a distance r, in time t.
, 31/42
35. van Hove Function
Gs(r, t) = 1
N i<N δ(r − ri(t) + ri(0))
The probability an atom has moved a distance r, in time t.
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36. Intermediate Scattering Function
Fs(k, t) = Gs(r, t)e−ik·r
dr
Inaccurate at longer time
scales due to insufficient
data
Decay occurs near 50ns →
10 years of simulation
KWW Fit:
ISFs(t) = A ∗ e(−t
τ )
β
Fit the coefficients (A,β,τ)
W. Kob and H. Anderson, PRL, 73 1376 (1994), 33/42
40. Potential Energy Landscape
Barrier between LDL & HDL at high temperatures.
No Barrier between HDL and LDA at low temperatures.
Large barriers between local minima in LDA.
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41. Summary
Discovered that LDA tends towards
Hyperuniform structure
analyzed through long wavelength limit of S(Q).
First demonstration of liquid polymorphism in
pure Ge through Ab-Initio simulation.
Revealed the relaxation mechanism in LDL
using high fidelity ab-initio simulation
formation of defect droplet in LDA/LDL
A clear picture of the PEL of the amorphous
phases of Ge is developed.
, 38/42
42. Moving Forward
Open Questions:
Pressure minimum in the supercooled liquid?
Liquid-Liquid critical point or Void transition?
Spinodal transition?
Progression:
Challenge the Aptekar-Ponyatovsky 2 phase model
Case studies wtih DFT: Silicon, Gallium, Arsenic, Antimony
Extend case studies to multicomponent systems: Water, Silica
More experimental data to compare against, driven by
simulation.
, 39/42
43. Publications and Code
Publications
“Liquid Polyamorphism in Supercooled Germanium”, A.
Cadien & H. Sheng - in preparation
“Polymorphic phase transition mechanism of compressed
coesite”, Q.Y. Hu, J.-F. Shu, A. Cadien, Y. Meng, W.G.
Yang, H.W. Sheng, H.-K. Mao, Nat. Comm 6 6630 (2015)
“First-order liquid-liquid phase transition in Cerium”, A.
Cadien, QY Hu, Y Meng, YQ Cheng, MW Chen, JF Shu, HK
Mao, HW Sheng, PRL, 110 12 (2013)
“Highly optimized embedded-atom-method potentials for
fourteen fcc metals”, H. W. Sheng, M. J. Kramer, A. Cadien,
T. Fujita, M. W. Chen, PRB, 83 134118 (2011)
Code
All analysis code developed by Adam Cadien and available at;
https://github.com/acadien/matcalc, 40/42