Phase Transitions, Time Evolution, Kinetics, Growth


Information to come

Théorie et simulation numérique 4



Quantum de-trapping and transport of heavy defects in tungsten

Kazuto Arakawa, Mihai-Cosmin Marinica, Steven Fitzgerald, Laurent Proville, Duc Nguyen-Manh, Sergei Dudarev, Pui-Wai Ma, T D Swinburne, Alexandra Goryaeva, Tetsuya Yamada, Takafumi Amino, Shigeo Arai, Yuta Yamamoto, Kimitaka Higuchi, Nobuo Tanaka, Hidehiro Yasuda, Tetsuya Yasuda, Hirotaro Mori

Nature Materials (2020)10.1038/s41563-019-0584-0

Simulating the Geological Fate of Terrestrial Organic Matter: Lignin vs Cellulose

Lea Atmani, Pierre-Louis Valdenaire, Roland J.-M. Pellenq, Christophe Bichara, Henri van Damme, Adri van Duin, Franz Ulm, Jean-Marc Leyssale

Energy and Fuels 34:1537-1547 (2020)10.1021/acs.energyfuels.9b03681

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, Guy Treglia, Christine Mottet

Surface Science 700:121626 (2020)10.1016/j.susc.2020.121626

Machine learning surrogate models for prediction of point defect vibrational entropy

Clovis Lapointe, T D Swinburne, Louis Thiry, Stéphane Mallat, Laurent Proville, Charlotte Becquart, Mihai-Cosmin Marinica

Physical Review Materials 4 (2020)10.1103/PhysRevMaterials.4.063802

Morphology control of metallic nanoparticles supported on carbon substrates in catalytic conditions

Yann Magnin, Emmanuel Villermaux, Hakim Amara, Christophe Bichara, Roland Pellenq

Carbon 159:504-511 (2020)10.1016/j.carbon.2019.12.025

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


Bidimensional phases in Co–Pt surface alloys: A theoretical study of ordering and surface segregation

Front Alexis, Bernard Legrand, Guy Treglia, Christine Mottet

Surface Science 679:128-138 (2019)10.1016/j.susc.2018.08.024

Atomic-scale structural identification and evolution of Co-W-C ternary SWCNT catalytic nanoparticles: High-resolution STEM imaging on SiO 2

Hua An, Akihito Kumamoto, Rong Xiang, Taiki Inoue, Keigo Otsuka, Shohei Chiashi, Christophe Bichara, Annick Loiseau, Yan Li, Yuichi Ikuhara, Shigeo Maruyama

Science Advances 5:eaat9459 pages 1-8 (2019)10.1126/sciadv.aat9459

Order-disorder or phase-separation transition: Analysis of the Au-Pd system by the effective site energy model

F. Berthier, J. Creuze, T. Gabard, B. Legrand, M.-C. Marinica, C. Mottet

Physical Review B: Condensed Matter and Materials Physics 99 (2019)10.1103/PhysRevB.99.014108

Combining experiments and modeling to explore the solid solution strengthening of high and medium entropy alloys

G. Bracq, M. Laurent-Brocq, C. Varvenne, L. Perrière, W.A. Curtin, J.-M. Joubert, I. Guillot

Acta Materialia 177:266-279 (2019)10.1016/j.actamat.2019.06.050

Tuning bimetallic catalysts for a selective growth of SWCNTs

Salomé Forel, Alice Castan, Hakim Amara, Ileana Florea, Frédéric Fossard, Laure Catala, Christophe Bichara, Talal Mallah, Vincent Huc, Annick Loiseau, Costel-Sorin Cojocaru

Nanoscale 11:4091-4100 (2019)10.1039/c8nr09589b

Solid solution strengthening theories of high-entropy alloys

Carlyn Larosa, Mulaine Shih, Céline Varvenne, Maryam Ghazisaeidi

Materials Characterization 151:310-317 (2019)10.1016/j.matchar.2019.02.034

Reversed size-dependent stabilization of ordered nanophases

J. Pirart, A. Front, D. Rapetti, Caroline Andreazza-Vignolle, P. Andreazza, C. Mottet, R. Ferrando

Nature Communications 10 (2019)10.1038/s41467-019-09841-3

Cutting floating single-walled carbon nanotubes with a ‘CO2 blade’

Ying Tian, Nan Wei, Patrik Laiho, Saeed Ahmad, Yann Magnin, Yongping Liao, Christophe Bichara, Hua Jiang, Esko Kauppinen

Carbon 143:481-486 (2019)10.1016/j.carbon.2018.11.035


Theoretical study of xenon adsorption on UO 2 surfaces

Jack Arayro, Guy Treglia, Fabienne Ribeiro

Journal of Physics Communications 2:035041 (2018)10.1088/2399-6528/aab517

Elastic modeling of point-defects and their interaction

Emmanuel Clouet, Céline Varvenne, Thomas Jourdan

Computational Materials Science 147:49-63 (2018)10.1016/j.commatsci.2018.01.053

Growth Modes and Chiral Selectivity of Single-Walled Carbon Nanotubes

Maoshuai He, Yann Magnin, Hua Jiang, Hakim Amara, Esko I. Kauppinen, Annick Loiseau, Christophe Bichara

Nanoscale (2018)

Thermal activation parameters of plastic flow reveal deformation mechanisms in the CrMnFeCoNi high-entropy alloy

G. Laplanche, J. Bonneville, C. Varvenne, W. A. Curtin, E. P. George

Acta Materialia 143:257-264 (2018)10.1016/j.actamat.2017.10.014

Entropy driven stability of chiral single-walled carbon nanotubes

Yann Magnin, Hakim Amara, François Ducastelle, Annick Loiseau, Christophe Bichara

Science 362:212-215 (2018)10.1126/science.aat6228

Ni 2 C surface carbide to catalyze low-temperature graphene growth

Rafael Martinez-Gordillo, Céline Varvenne, Hakim Amara, Christophe Bichara

Physical Review B: Condensed Matter and Materials Physics 97:1-9 (2018)10.1103/PhysRevB.97.205431

Carbon Nanotubes and Related Nanomaterials: Critical Advances and Challenges for Synthesis toward Mainstream Commercial Applications

Rahul Rao, Cary Pint, Ahmad Islam, Robert Weatherup, Stephan Hofmann, Eric Meshot, Fanqi Wu, Chongwu Zhou, Nicholas Dee, Placidus Amama, Jennifer Carpena-Nuñez, Wenbo Shi, Desiree Plata, Evgeni Penev, Boris Yakobson, Perla Balbuena, Christophe Bichara, Don Futaba, Suguru Shi, Homin Shi, Keun Su Kim, Benoit Simard, Francesca Mirri, Matteo Pasquali, Francesco Fornasiero, Esko Kauppinen, Michael Arnold, Baratunde Cola, Pavel Nikolaev, Sivaram Arepalli, Hui-Ming Cheng, Dmitri Zakharov, Eric Stach, Jin Zhang, Fei Wei, Mauricio Terrones, David Geohegan, Benji Maruyama, Shigeo Shi, Yan Li, W. Wade Adams, A. John Hart

ACS Nano 12:11756-11784 (2018)

Predicting yield strengths of noble metal high entropy alloys

Céline Varvenne, William Curtin

Scripta Materialia 142:92-95 (2018)10.1016/j.scriptamat.2017.08.030

Incipient Metals: Functional Materials with a Unique Bonding Mechanism

Matthias Wuttig, Volker Deringer, Xavier Gonze, Christophe Bichara, Jean-Yves Raty

Advanced Materials 30:1803777 (2018)


Modeling the Growth of Single-Wall Carbon Nanotubes

Hakim Amara, Christophe Bichara

Topics in current chemistry 375 (2017)10.1007/s41061-017-0141-8

Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle

T D Swinburne, J R Kermode

Physical Review B: Condensed Matter and Materials Physics 96 (2017)