International Chair : “Materials Simulation & Engineering”Constantin Meis(1), Francis Arnaudeau(2), Hossein Shakourzadeh(2), Mauro Guglielminotti(2)(1) National Institute for Nuclear Science and Technology, CEA Saclay, France(2) ALTAIR
• 5 Centres• Grenoble• Cadarache• VALRHÔ• CESTA• Le Ripault• VALDUCAtomic Energy and AlternativeEnergiesCommission (CEA)is a French Technological ResearchOrganizationA prominent player in the EuropeanResearch AreaNational Institute for NuclearScience and Technology (INSTN)Academic department of the CEA- Master degree courses- PhD studies- International Training
Fundamental researchAdvanced TechnologiesCEA main axis of Research
International Chair« Materials Simulation & Engineering »Founding Institutions• French Atomic Energy& Alternative EnergiesCommission (CEA)• National Institute for NuclearScience & Technology (INSTN)• University Paris Sud (Orsay)• Versailles University (UVSQ)• Association with KTH (Sweden)and Curtin University (Australia)
échellemacroscopiqueéchellemésoscopiqueéchellenanoscopique(atomique)10 ~100 atomes 103 à 109 atomesmilieu continu milieu continuCalcul des structures,Thermodynamique…Dynamique des dislocationsSpace and Time scales and corresponding simulation methodséchellemicroscopiqueensemble d’atomesdiscrétisé par maillage
ObjectivesThe Materials Simulation & Engineering Chair, based on the competencies of thescientific committee in many scales of modelling and simulation, is constituted in order:• To form and directA network of excellence, bringing together internationally recognized professors andresearchers in all topics of modelling and simulation in the field of material science,as well as to promote interactionbetween industry and academic researchers in that area.• To mount high level training courses in materials multi-scale modellingresponding to the increasing needs of the academic researchers and industrial partners• To provide expert adviceOn the choices, directions and possible risks associated with industrial projects related toproduction, processing and properties of innovative materials for advanced applications.
• Holder of the Chair: Professor Julian D. Gale, Curtin University, Australia.Australian Research Council Professorial Research Fellow,specialist in modelling/simulation of materials with expertise including:Author of the codes: SIESTA, GULP• Large-scale quantum mechanics for condensed phases,• Lattice Dynamics,• Molecular Dynamics,• Monte Carlo,• Kinetic Monte Carlo• Founding Institutions• University of Versailles: Pr. Pierre Richard Dahoo• University Paris Sud: Pr. Eric Simoni• CEA - INSTN: Pr. Constantin Meis• KTH – Sweden: Pr. Bo Sundman
DimensionsofsimulationcellAb-intioMolecular DynamicsKMCNumber of atomesMassive parallel computersSimulation tools from nanoscale to microscaleSIESTAGULP
• International Scientific Committee• Françis Arnaudeau, ALTAIR Engineering, France. Finite elements, Mechanics, Fracture• Emilio Artacho, Cambridge, UK. Linear scaling DFT• Philippe Baranek, EDF, France. DFT, HF, Dielectric and Magnetic Materials• Stefano Baroni, Trieste University, Italy. DFT• Clotilde Berdin, University Paris Sud 11, France, Computational modelling in Mechanics of Materials• Elisabeth Bouchaud, CEA, France. Fracture of heterogeneous media. Vitreous materials• Vasily Bulatov, Lawrence Livermore, USA. Dislocations Dynamics• Pierre Calmon, CEA, France. CND modelling• Ying Chen, Tohoku University, Japan : DFT, MD, Force-fields• Louis René Corrales, University of Arizona, USA : DFT, MD, excited states, amorphous state• P.R. Dahoo, UVSQ, France, Modelling in applied Spectroscopy• Roberto Dovesi, Torino University, Italy. Periodic HF, DFT, MP2, Optical properties• Arnaud Etcheberry, UVSQ, France, Quantum Chemistry• Alfonse Finel, ONERA, France. Phase Field• David Lauvergnat, University Paris Sud 11, France. Quantum Dynamics• Jorge Linares, UVSQ, France, Applied MC Modelling• Constantin Meis, INSTN-CEA, France. MD, Force Fields, radiation effects• Bo Sundman, KTH, Sweden. Thermodynamics Modelling, Thermocalc• William J. Weber, Tennessee University, USA. DFT, MD, defects, radiation effects
Scientific and Industrial PartnersCEA (Atomic Energy Commission)EDF (French Electricity: Nuclear Energy, Solar, Fuel Cell, … ) EnergyEXTENDE CIVA (NDC) - CEAONERA (Office National Etudes Recherches Aerospatiales) TransportACCELRYS (DFT, LD, MD, MC, KMC, MesoDyn) San Diego, USA – London, UKACCESS (Phase Fields – Microstructure) Aachen, GermanyKTH - THERMOCALC (Thermodynamics – Phase Diagrams) Stockholm, SwedenALTAIR ENGINEERING (Mechanics, Finite Elements) Detroit, USA – Antony, France
• Chair PartnersACCELRYS Dr. Marc MeunierACCESS Pr. Markus ApelALTAIR ENGINEERING Dr. Francis Arnaudeau and Dr. Hossein ShakourzadehDRT CIVA Dr. Pierre CalmonEXTENDE CIVA Dr. Philippe DuboisEDF Dr. Philippe BaranekONERA Pr. Alfonse FinelTHERMOCALC - KTH Pr. Bo Sundman
• EducationalInternational Schools (destined to PhD students, post-docs, engineers…)Workshops and Specialized ConferencesCoupling with the Master MSE (Materials for Structures and Energy)• Basic and Applied ResearchMulti-scale Simulation and Modelling in Materials for applications in:Energy : Nuclear, Solar, Fuel Cells, Hydrogen, Thermoelectricity, …Transport and Advanced ApplicationsAerospace, new electric cars, composite materials, super alloys, …The Chair may allocate Research contracts according to criteria of excellencewithin research teams of the founding institutions in collaboration with the scientificand industrial partners.Activities
Advanced level International Schools (PhD students, Post-Docs, Engineers,…)- Fundamentals of Thermodynamic Modelling of Materials (July 2012 and 2013)Supported by ACCELRYS, ACCESS, EDF, ONERA, KTH, CEA, Curtin University- Modelling and Experiment in Structural NMR (October 2012)Supported by ACCELRYS, KTH, CEA, Curtin, Versailles and Paris Sud Universities- Modelling & Simulation of Corrosion Mechanisms (December 2012)Supported by EDF, ACCELRYS, KTH, Curtin University- Computational Mechanics of Materials and Damage (November 2013)Supported by ALTAIR Engineering, EDF, CEA, Versailles and Paris Sud Universities
From mechanical behavior to fracture assessments S. LECLERCQ, EDF, FranceIntroduction to multi-scale modelling in mechanics of materials B. MARINI, CEA-Saclay, FranceBasic principles of continuum mechanics G. CAILLETAUD, Mines ParisTech, FranceIntroduction to finite elements method (Static) O. FANDEUR, CEA-Saclay, FranceIntroduction to finite elements method (Dynamic) F. ARNAUDEAU, ALTAIR ENGINEERINGBehaviour laws F. ARNAUDEAU, ALTAIR ENGINEERINGMicro mechanics approach of damage T. PARDOEN Université Catholique de Louvain, BelgiumIntroduction to Fracture Mechanics K. WALLIN, VTT, Technical Research Centre, FinlandAdvanced computational Fracture Mechanics S. MARIE, CEA-Saclay, FranceComputational methods for damage and fracture R.H.J. PEERLINGS, Eindhoven University, Netherlands.Advanced computational methods in non-linear mechanics P. VERPEAUX, CEA-Saclay, FranceDislocation Dynamics G.MONNET, EDF, & L. DUPUY, CEA-Saclay, FranceCrystalline laws G.MONNET, EDF & L. VINCENT, CEA-Saclay, FranceIntroduction to the polar method for plane anisotropy P.VANNUCCI, Université de Versailles,FranceHomogenization - Microstructure C.BERDIN, Université Paris Sud 11, Orsay, FranceFuture trends G.PERRIN, AREVA, France
Computer Sessions with Practical Training using relevant softwares:• Finite elements method (Static) - CASTEMC. BERDIN (Paris Sud), S.PASCAL & B.TANGUY CEA-Saclay.• Finite elements method (Dynamic) - RADIOSSB. ROYER & M. HERVE ALTAIR ENGINEERING.• Fracture Mechanics - CASTEMC. BERDIN (Paris Sud), S.PASCAL& B.TANGUY CEA-Saclay.• Dislocation Dynamics – MICROMEGAS/NUMODISL. DUPUY, CEA-Saclay & G.MONNET, EDF
Within this scope, ALTAIR Engineering play a key role in the development of thetraining and research program of the MSE Chair contributing substantially in:High scientific level specialized International Schools,Master degree on Materials Science for Structures and Energy which is jointlyorganized by the University Paris Saclay (UPS) and the National Institute forNuclear Science and Technology, CEA.Future common research programs with the CEA, Paris Sud and VersaillesUniversitiesALTAIR Engineering is an outstanding Industrial Partner and among the mostimportant scientific contributors in the development of the “Materials Simulation &Engineering “ Chair on the Saclay plateau.