This research topic is integrated into the CINaM’s themes by dealing with the synthesis and properties of nanometric materials such as nanoparticles, aggregates, nanotubes and molecules, in interaction with their environment.
A first research direction concerns the modelling of material kinetics, and more particularly the selective synthesis of carbon nanotubes.
A second research direction consists in modelling and characterizing the structure, morphology and chemical order (phase diagrams) of metallic alloy nanoparticles or “Nanoalloys” in relation to their properties in catalysis, plasmonics and magnetism.
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
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
Visualizing screening in noble-metal clusters: static vs. dynamic
Rajarshi Sinha-Roy, Pablo García-González, Xóchitl López-Lozano, Hans-Christian Weissker
Physical Chemistry Chemical Physics 25:2075-2083 (2023)10.1039/D2CP04316E
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
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
Robustness of the chiral-icosahedral golden shell I-Au 60 in multi-shell structures
S. Mullins, R. Whetten, H.-Ch. Weissker, X. López-Lozano
The Journal of Chemical Physics 155:204307 (2021)10.1063/5.0060172
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
Crucial Role of Conjugation in Monolayer-Protected Metal Clusters with Aromatic Ligands: Insights from the Archetypal Au 144 L 60 Cluster Compounds
Rajarshi Sinha-Roy, Xóchitl López-Lozano, Robert Whetten, Hans-Christian Weissker
Journal of Physical Chemistry Letters 12:9262-9268 (2021)10.1021/acs.jpclett.1c02597
Crucial Role of Conjugation in Monolayer-Protected Metal Clusters with Aromatic Ligands: Insights from the Archetypal Au$_{144}$L$_{60}$ Cluster Compounds
Rajarshi Sinha-Roy, Xóchitl López-Lozano, Robert Whetten, H.C. Weissker
Journal of Physical Chemistry Letters 12:9262-9268 (2021)10.1021/acs.jpclett.1c02597
Optical properties of Ag$_{29}$(BDT)$_{12}$(TPP)$_4$ in the VIS and UV and influence of ligand modeling based on real-time electron dynamics
Rajarshi Sinha-Roy, Xóchitl López-Lozano, Robert Whetten, H.C. Weissker
Theoretical Chemistry Accounts: Theory, Computation, and Modeling 140 (2021)10.1007/s00214-021-02783-4
Optical properties of $$\hbox {Ag}_{29}$$(BDT)$$_{12}$$(TPP)$$_4$$ in the VIS and UV and influence of ligand modeling based on real-time electron dynamics
Rajarshi Sinha-Roy, Xóchitl López-Lozano, Robert Whetten, Hans-Christian Weissker
Theoretical Chemistry Accounts: Theory, Computation, and Modeling 140:91 (2021)10.1007/s00214-021-02783-4
Uncertainty and anharmonicity in thermally activated dynamics
T D Swinburne
Computational Materials Science 193:110256 (2021)10.1016/j.commatsci.2020.110256