Complex materials for energy

Introduction

Théorie et simulation numérique 2We 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.

Publications

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

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

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

The Journal of Chemical Physics 153:134115 (2020)10.1063/5.0016244