We aim to model the thermal and mechanical properties of materials used in the energy field, with a generally complex atomic and chemical structure (multi-component alloys with varied phases from the crystallographic, chemical or magnetic point of view, high-entropy alloys, etc.), which are required to work under external solicitations that are sometimes aggressive (temperature, pressure, irradiation) and over long periods of time (ageing of steel).
These properties are essentially driven by the combined diffusion of chemical elements and crystalline defects, the modelling of which is still impossible using ab initio calculations alone.
2024
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
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
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
T D Swinburne
Physical Review Letters 131:236101 (2023)10.1103/PhysRevLett.131.236101
2022
Capabilities and limits of autoencoders for extracting collective variables in atomistic materials science
Jacopo Baima, Alexandra Goryaeva, Thomas Swinburne, Jean-Bernard Maillet, Maylise Nastar, Mihai-Cosmin Marinica
Physical Chemistry Chemical Physics https://doi.org/10.1039/D2CP01917E (2022)10.1039/D2CP01917E
Melting properties of Ag x Pt 1− x nanoparticles
Alexis Front, Djahid Oucheriah, Christine Mottet, Hakim Amara
Faraday Discussions (2022)10.1039/d2fd00116k
Trends of chemical ordering in Pt-based nanoalloys
Alexis Front, Christine Mottet
Theoretical Chemistry Accounts: Theory, Computation, and Modeling 141:2 (2022)10.1007/s00214-021-02861-7
Optically Triggered Néel Vector Manipulation of a Metallic Antiferromagnet Mn2Au under Strain
Vladimir Grigorev, Mariia Filianina, Yaryna Lytvynenko, Sergei Sobolev, Amrit Raj Pokharel, Amon Lanz, Alexey Sapozhnik, Stanisalv Bodnar, Armin Kleibert, Petr Grigorev, Yurii Skourski, Mathias Kläui, Hans-Joachim Elmers, Martin Jourdan, Jure Demsar
ACS Nano (2022)10.1021/acsnano.2c07453
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
2021
Piezomagnetic switching and complex phase equilibria in uranium dioxide
Daniel Antonio, Joel Weiss, Katherine Shanks, Jacob Ruff, Marcelo Jaime, Andrés Saúl, T D Swinburne, Myron Salamon, Keshav Shrestha, Barbara Lavina, Daniel Koury, Sol Gruner, David Andersson, Christopher Stanek, Tomasz Durakiewicz, James Smith, Zahirul Islam, Krzysztof Gofryk
Communications Materials 2 (2021)10.1038/s43246-021-00121-6
Stability of vacancy and interstitial dislocation loops in α -zirconium: atomistic calculations and continuum modelling
Cong Dai, Céline Varvenne, Peyman Saidi, Zhongwen Yao, Mark R Daymond, Laurent Karim Béland
Journal of Nuclear Materials 554:153059 (2021)10.1016/j.jnucmat.2021.153059
Interstitialcy-based reordering kinetics of Ni 3 Al precipitates in irradiated Ni-based super alloys
Keyvan Ferasat, Peyman Saidi, T D Swinburne, Mark Daymond, Zhongwen Yao, Laurent Karim Béland
Materialia 19:101180 (2021)10.1016/j.mtla.2021.101180
Ordering Frustration in Large-Scale Co–Pt Nanoalloys
Alexis Front, Christine Mottet
Journal of Physical Chemistry C 125:16358-16365 (2021)10.1021/acs.jpcc.1c05701
Stress effect on segregation and ordering in Pt–Ag nanoalloys
Alexis Front, Christine Mottet
Journal of Physics: Condensed Matter 33:154006 (2021)10.1088/1361-648X/abe07a
A semi-grand canonical kinetic Monte Carlo study of single-walled carbon nanotube growth
Georg Daniel Förster, Thomas D Swinburne, Hua Jiang, Esko Kauppinen, Christophe Bichara
AIP Advances 11 (2021)10.1063/5.0030943
Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W
Alexandra Goryaeva, Julien Dérès, Clovis Lapointe, Petr Grigorev, T D Swinburne, James Kermode, Lisa Ventelon, Jacopo Baima, Mihai-Cosmin Marinica
Physical Review Materials 5:103803 (2021)10.1103/PhysRevMaterials.5.103803
Dynamic instability of individual carbon nanotube growth revealed by in situ homodyne polarization microscopy
Vladimir Pimonov, Huy-Nam Tran, Léonard Monniello, Saïd Tahir, Thierry Michel, Renaud Podor, Michaël Odorico, Christophe Bichara, Vincent Jourdain
Nano Letters (2021)10.1021/acs.nanolett.1c03431
Anharmonic effect on the thermally activated migration of {101̄2} twin interfaces in magnesium
Yuji Sato, T D Swinburne, Shigenobu Ogata, David Rodney
Materials Research Letters 9:231-238 (2021)10.1080/21663831.2021.1875079
Accelerated molecular dynamics simulations of dislocation climb in nickel
T D Swinburne, Lauren Fey, Anne Marie Z. Tan, Thomas Swinburne, Danny Perez, Dallas Trinkle
Physical Review Materials 5 (2021)10.1103/PhysRevMaterials.5.083603
Uncertainty and anharmonicity in thermally activated dynamics
T D Swinburne
Computational Materials Science 193:110256 (2021)10.1016/j.commatsci.2020.110256
2020
A deep learning approach for determining the chiral indices of carbon nanotubes from high-resolution transmission electron microscopy images
Georg Daniel Förster, Alice Castan, Annick Loiseau, Jaysen Nelayah, Damien Alloyeau, Frédéric Fossard, Christophe Bichara, Hakim Amara
Carbon 169:465-474 (2020)10.1016/j.carbon.2020.06.086
Tight-binding Ising modeling of the interplay between bulk ordering and surface segregation in Pt-Ag nanoalloys
Abir Hizi, Alexis Front, Moncef Said, Fabienne Berthier, G. Tréglia, Christine Mottet
Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces 700:121626 (2020)10.1016/j.susc.2020.121626
Solute-strengthening in elastically anisotropic fcc alloys
Shankha Nag, Céline Varvenne, William A Curtin
Modelling and Simulation in Materials Science and Engineering 28:025007 (2020)10.1088/1361-651X/ab60e0
Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond
T D Swinburne, Jan Janssen, Mira Todorova, Gideon Simpson, Petr Plechac, Mitchell Luskin, Jörg Neugebauer
Physical Review B: Condensed Matter and Materials Physics (1998-2015) (2020)10.1103/PhysRevB.102.100101
Defining, calculating and converging observables of kinetic transition networks
T D Swinburne, David J Wales
Journal of Chemical Theory and Computation (2020)10.1021/acs.jctc.9b01211
Rare events and first passage time statistics from the energy landscape
T D Swinburne, Thomas Swinburne, Deepti Kannan, Daniel J Sharpe, David J Wales
Journal of Chemical Physics 153:134115 (2020)10.1063/5.0016244