Matériaux complexes pour l’énergie

Présentation
Personnel
Publications

Présentation

Nous visons à modéliser les propriétés thermiques et mécaniques des matériaux d’usage dans le domaine des énergies, de structure atomique et chimique en général complexe (alliages multi composants présentant des phases variées tant du point de vue cristallographique, que chimique ou magnétique, alliages à haute entropie, …), qui sont amenés à travailler sous des sollicitations extérieures parfois agressives (température, pression, irradiation) et sur des temps longs (vieillissement des aciers).
Ces propriétés sont essentiellement pilotées par la diffusion combinée des éléments chimiques et des défauts cristallins, dont la modélisation est encore impossible par le seul recours aux calculs ab initio.

Others

Christine Mottet

Thomas Swinburne

Daniel Santos Stone

Christophe Bichara

Guy Tréglia

Publications

2025

Exploring parameter dependence of atomic minima with implicit differentiation

Ivan Maliyov, Petr Grigorev, T D Swinburne

npj Computational Materials 11:22 (2025)10.1038/s41524-024-01506-0

Parameter uncertainties for imperfect surrogate models in the low-noise regime

Thomas Swinburne, Danny Perez

Machine Learning: Science and Technology 6:015008 (2025)10.1088/2632-2153/ad9fce

2024

Size and shape effects on chemical ordering in Ni–Pt nanoalloys

Pamela Camilos, Céline Varvenne, Christine Mottet

Physical Chemistry Chemical Physics 26:15192-15204 (2024)10.1039/D4CP00979G

Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model

Raynol Dsouza, Marvin Poul, Liam Huber, Thomas Swinburne, Jörg Neugebauer

Physical Review B 109:064108 (2024)10.1103/PhysRevB.109.064108

Insights on the capabilities and improvement ability of classical many-body potentials: Application to α -zirconium

Alessandra del Masto, Jean Baccou, Guy Tréglia, Fabienne Ribeiro, Céline Varvenne

Computational Materials Science 231:112544 (2024)10.1016/j.commatsci.2023.112544

Pressure and temperature diagram of C₆₀ from atomistic simulations

Karim Hakim, Romain Dupuis, Christophe Bichara, R.-J.-M. Pellenq

The Journal of Chemical Physics 161 (2024)10.1063/5.0213022

Dynamics of growing carbon nanotube interfaces probed by machine learning-enabled molecular simulations

Daniel Hedman, Ben Mclean, Christophe Bichara, Shigeo Maruyama, J. Andreas Larsson, Feng Ding

Nature Communications 15:4076 (2024)10.1038/s41467-024-47999-7

Dynamics of growing carbon nanotube interfaces probed by machine learningenabled molecular simulations

Daniel Hedman, Ben Mclean, Christophe Bichara, Shigeo Maruyama, J. Andreas Larsson, Feng Ding

Nature Communications 15:4076 (2024)10.1038/s41467-024-47999-7

Temperature dependence of generalized stacking fault free energy profiles and dissociation mechanisms of slip systems in Mg

Reza Namakian, Dorel Moldovan, T D Swinburne

Computational Materials Science 231:112569 (2024)10.1016/j.commatsci.2023.112569

Reply to Lee and Elliott: Changes of bonding upon crystallization in phase change materials

Jean-Yves Raty, Christophe Bichara, Carl-Friedrich Schön, Carlo Gatti, Matthias Wuttig

Proceedings of the National Academy of Sciences of the United States of America 121 (2024)10.1073/pnas.2405294121

Tailoring chemical bonds to design unconventional glasses

Jean-Yves Raty, Christophe Bichara, Carl-Friedrich Schön, Carlo Gatti, Matthias Wuttig

Proceedings of the National Academy of Sciences of the United States of America 121 (2024)10.1073/pnas.2316498121

ParSplice: strong exa-scaling of molecular dynamics

T D Swinburne

KIM REVIEW (2024)10.25950/2f54b682

2023

Composition-dependent chemical ordering predicted in Pt–Ag nanoalloys

Alexis Front, Christine Mottet

Physical Chemistry Chemical Physics 25:8386-8391 (2023)10.1039/d2cp05829d

Swinging Crystal Edge of Growing Carbon Nanotubes

Georg Daniel Förster, Vladimir Pimonov, Huy-Nam Tran, Saïd Tahir, Vincent Jourdain, Christophe Bichara

ACS Nano 17:7135-7144 (2023)10.1021/acsnano.2c07388

Compact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metals

Alexandra Goryaeva, Christophe Domain, Alain Chartier, Alexandre Dézaphie, Thomas Swinburne, Kan Ma, Marie Loyer-Prost, Jérôme Creuze, Mihai-Cosmin Marinica

Nature Communications 14:3003 (2023)10.1038/s41467-023-38729-6

Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods

Petr Grigorev, Alexandra Goryaeva, Mihai-Cosmin Marinica, James Kermode, Thomas Swinburne

Acta Materialia 247:118734 (2023)10.1016/j.actamat.2023.118734

Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu

Reza Namakian, Dorel Moldovan, Thomas Swinburne

Computational Materials Science 218:111971 (2023)10.1016/j.commatsci.2022.111971

Coarse-Graining and Forecasting Atomic Material Simulations with Descriptors

Thomas Swinburne

Physical Review Letters 131:236101 (2023)10.1103/PhysRevLett.131.236101

Interplay between interdiffusion and shape transformations in nanoalloys evolving from core–shell to intermixed structures

Diana Nelli, Christine Mottet, Riccardo Ferrando

Faraday Discussions 242:52-68 (2022)10.1039/d2fd00113f

Reaction–drift–diffusion models from master equations: application to material defects

Thomas Swinburne, Danny Perez

Modelling and Simulation in Materials Science and Engineering 30:034004 (2022)10.1088/1361-651X/ac54c5

Matériaux complexes pour l’énergie