Simulations Numériques
Animation : Fabienne Berthier
Le groupe Simulations Numériques s'intéresse aux propriétés thermodynamiques des matériaux en basses dimensions, comme par exemple les alliages métalliques de surface, les surfaces et couches minces d’oxyde ou encore les nanoparticules bimétalliques ainsi qu'aux cinétiques de croissance et/ou de vieillissement des dépôts métalliques et des nanoparticules bimétalliques. Toutes ces études se situent à un niveau fondamental et impliquent le développement d’un certain nombre d’outils tant numériques que théoriques à différentes échelles selon le problème posé… ou les limites de chacune de ces approches. Les études réalisées sont :
- génériques : développement de potentiels semi-empiriques réalistes (SMTB-Q) pour décrire les oxydes, développement d’un modèle en énergie de site pour analyser la thermodynamique des alliages métalliques (ESE model), des études sur l’évolution de propriétés d'alliages métalliques (par exemple, température critique de transition ordre ou démixtion/désordre, énergies de surfaces, etc) en fonction des constituants de l'alliage, de la dimensionnalité de l’objet considéré et de sa taille, des études sur l'influence des défauts ponctuels et de la dimensionalité (3D ou film mince) sur les spectres Infra-Rouge d'oxydes binaires et ternaires de type perovskite.
- en collaboration avec les expérimentateurs : détermination des propriétés électroniques d’oxydes thermoélectriques, caractérisation de surstructures superficielles de dépôts métalliques et de surfaces d'alliage, étude de la thermodynamique et des cinétiques des nanoalliages bimétaliques, specroscpopie Infra-Rouge.
Le groupe est composé d'un Directeur de Recherche (Fabienne Berthier), d'un Directeur de Recherche émérite (Robert Tétot), d'un Professeur (Jérôme Creuze), d'un Maître de Conférences (Emilie Amzallag) et de deux doctorants (Marthe Bideault, chez MaterialsDesign S.A.R.L. et Alexandre Dezaphie, au CEA).
Parmi nos résultats récents les plus marquants, on peut mentionner le développement d'un hamiltonien en énergies de site permettant d'identifier les forces motrices d'un diagramme de phase bimétallique, la mise en évidence d'une loi de type Végard de la variation d'énergie de surface de nanoparticules AuCu en fonction de la composition en Au, l'obtention des spectres Infra-Rouge théoriques de solutions solides d'oxydes Pb(Zr1-xTix)O3 et HfZrO2 ainsi que la mise en évidence du rôle majeur des contraintes et de l'épaisseur dans les spectres Infra-Rouge de couches minces SrTiO3.
Les thématiques abordées dans le groupe peuvent être listées comme suit :
- Thermodynamique et cinétiques des (nano)alliages métalliques
- Simulations à l'échelle atomique des oxydes avec le modèle SMTB-Q
- Propriétés électroniques et dynamiques des oxydes
Publications les plus récentes
Designing hybrid descriptors for improved machine learning models in atomistic materials science simulations. A. Dézaphie, C. Lapointe, A. M. Goryaeva, J. Creuze, M.-C. Marinica, Computational Materials Science, 2025, 246, 113459
Polyvalent machine-learned potential for cobalt: From bulk to nanoparticles. M. Bideault, J. Creuze, R. Asahi, E. Wimmer, Physical Review Materials, 2024, 8, 123803
Hydrogen on screw dislocation in Fe and W: Existence of 3D-compound and exotic segregation profile. F. Berthier, N. Longa, J. Creuze, B. Legrand, Acta Materialia, 2024, 267, 119714
Quantification of Crystalline Phases in Hf0.5Zr0.5O2 Thin Films through Complementary Infrared Spectroscopy and Ab Initio Supercell Simulations. R. Cervasio, E. Amzallag, M. Verseils, P. Hemme, J.-B. Brubach, I. Canero Infante, G. Segantini, P. Rojo Romeo, A. Coati, A. Vlad, Y. Garreau, A. Resta, B. Vilquin, J. Creuze, P. Roy, ACS Applied Materials & Interfaces, 2024, 16, 3829-3840
Atomic-scale surface segregation in copper-gold nanoparticles. G. Breyton, H. Amara, J. Nelayah, J. Creuze, H. Guesmi, D. Alloyeau, G. Wang, C. Ricolleau, Physical Review Letters, 2023, 130, 236201
Compact A15 Frank-Kasper nano-phases at the origin of dislocation loops in face-centred cubic metals. A. M. Goryaeva, C. Domain, A. Chartier, A. Dézaphie, T. D. Swinburne, K. Ma, M. Loyer-Prost, J. Creuze, M.-C. Marinica, Nature Communications, 2023, 14, 3003
Influence of ordering phenomena on carbon segregation in tungsten screw dislocation. F. Berthier, B. Legrand, Acta Materialia, 2023, 245, 118610
IR Spectroscopy of PbZr1–xTixO3 Material: A Complementary Experimental/Ab Initio Calculations Approach of a Solid Solution. R. Cervasio, Y. Peperstraete, T. Maroutian, R. Haumont, M. Verseils, J.-B. Brubach, R. Tétot, J. Creuze, P. Roy, E. Amzallag, The Journal of Physical Chemistry C, 2022, 126, 12860-12869
Sensitivity analysis and uncertainty propagation for SMA-TB potentials. M. Trochet, F. Berthier, P. Pernot, Computational Materials Science, 2022, 213, 111641
Ab Initio Study of the Thermodynamics of Intrinsic Point Defects in Thermoelectric Oxychalcogenide BiCuSeO. D. Goury, E. Amzallag, D. Berardan, J. Creuze, The Journal of Physical Chemistry C, 2022, 126, 5960-5969
Effect of size on the surface energy of noble metal nanoparticles from analytical and numerical approaches. H. Amara, J. Nelayah, J. Creuze, A. Chmielewski, D. Alloyeau, C. Ricolleau, B. Legrand, Physical Review B, 2022, 105, 165403
Estimating linear mass transport coefficients in solid solutions via correlation splitting and a law of total diffusion. M. Athènes, G. Adjanor, J. Creuze, Physical Review Materials, 2022, 6, 013805
Absorption kinetics of vacancies by cavities in aluminum: Numerical characterization of sink strengths and first-passage statistics through Krylov subspace projection and eigenvalue deflation. S. Kaur, M. Athènes, J. Creuze, Journal of Computational Physics, 2022, 454, 110987
Effective site energy and cluster expansion approaches for the study of phase diagrams. F. Berthier, Q. Lullien, B. Legrand, Physical Review B, 2021, 104, 014111
From metastability to equilibrium during the sequential growth of Co-Ag supported clusters: a real-time investigation. P. Andreazza, A. Lemoine, A. Coati, D. Nelli, R. Ferrando, Y. Garreau, J. Creuze, C. Andreazza-Vignolle, Nanoscale, 2021, 13, 6096-6104
Improved SMTB-Q model applied to oxygen migration and pressure phase transitions in UO2. D. Mbongo, R. Tétot, R. Ducher, R. Dubourg, N. Salles, Journal of Physics: Condensed Matter, 2020, 32, 095701
Tight-binding Ising modeling of the interplay between bulk ordering and surface segregation in Pt-Ag nanoalloys. A. Hizi, A. Front, M. Said, F. Berthier, G. Tréglia, C. Mottet, Surface Science, 2020, 700, 121626
Analysis of Au-Pd Driving forces via the Effective Site Energy Model: LRO, Antisites and Enthalpy of Permutation. F. Berthier, B. Legrand, J. Phys.: Condens. Matter, 2020, 32, 354001
Ab initio thermodynamics of carbon segregation on dislocation cores in bcc iron. B. Lüthi, F. Berthier, L. Ventelon, B. Legrand, D. Rodney, F. Willaime, Modelling and Simulation in Materials Science and Engineering, 2019, 27, 074002
Probing NaCl at High Pressure through Optical Studies and Ab Initio Calculations. B. Langerome, M. Verseils, F. Capitani, J.-B. Brubach, E. Amzallag, E. Calandrini, J. Creuze, P. Roy, The Journal of Physical Chemistry C, 2019, 123, 15724-15728
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, 2019, 99, 014108
Equilibrium Au-Pd(100) Surface Structures Under CO Pressure : Energetic Stabilities and Phase Diagrams. I. C. Oguz, T. Mineva, J. Creuze, H. Guesmi, The Journal of Physical Chemistry C, 2018, 122, 18922-18932
Realization of n-type and enhanced thermoelectric performance of p-type BiCuSeO by controlled iron incorporation. L. Pan, Y. Lang, L. Zhao, D. Berardan, E. Amzallag, C. Xu, Y. Gu, C. Chen, L.-D. Zhao, X. Shen, Y. Lyu, C. Lu, Y. Wang, Journal of Materials Chemistry A, 2018, 6, 13340-13349
Ab initio study for the IR spectroscopy of PbTiO3 and PbZrO3, primary blocks of PbZr1-xTixO3. Y. Peperstraete, E. Amzallag, R. Tetot, P. Roy, Journal of Physics: Condensed Matter, 2018, 30, 215702
Direct measurement of the surface energy of bimetallic nanoparticles: Evidence of Vegard’s rule-like dependence. A. Chmielewski, J. Nelayah, H. Amara, J. Creuze, D. Alloyeau, G. Wang, C. Ricolleau, Physical Review Letters, 2018, 120, 025901
Room-temperature soft mode and ferroelectric like polarization in SrTiO3 ultrathin films: Infrared and ab initio study. W.-W. Peng, R. Tétot, N. Gang, E. Amzallag, B. Viquin, J.-B. Brubach, P. Roy, Scientific Reports, 2017, 7, 2160
Ag on a Ni vicinal surface: Coupling Stranski-Krastanov and “magic” heteroepitaxial growth. A. Bellec, Y. Garreau, J. Creuze, A. Vlad, F. Picca, M. Sauvage-Simkin, A. Coati, Physical Review B, 2017, 96, 085414
Effective site-energy model: A thermodynamic approach applied to size-mismatched alloys. F. Berthier, J. Creuze, B. Legrand, Physical Review B, 2017, 95, 224102
Magic compositions in Pd-Au nanoalloys. B. Zhu, A. Front, H. Guesmi, J. Creuze, B. Legrand, C. Mottet, Computational and Theoretical Chemistry, 2017, 1107, 49-56
Incoherent Ag islands growth on Ni(100). J.-B. Marie, I. Braems, A. Bellec, C. Chacon, J. Creuze, Y. Girard, S. Gueddani, J. Lagoute, V. Repain, S. Rousset, Surface Science, 2017, 656, 101-108
Key role of the short-range order on the response of the titanate pyrochlore Y2Ti2O7 to irradiation. G. Sattonnay, S. Cammelli, D. Menut, N. Sellami, C. Grygiel, I. Monnet, J. Béchade, J.-P. Crocombette, A. Chartier, A. Soulié, R. Tétot, C. Legros, P. Simon, S. Miro, L. Thomé, PHYSICAL REVIEW B, 2016, 94, 224109
Molecular dynamics study of high-pressure alumina polymorphs with a tight-binding variable-charge model. N. Salles, O. Politano, E. Amzallag, R. Tétot, Computational Materials Science, 2016, 111, 181–189
Stability Diagram of Janus and Core–Shell Configurations in Bimetallic Nanowires. E. Maras, F. Berthier, B. Legrand, J. Phys. Chem. C, 2016, 120, 22670-22680
CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: DFT-Based Ising Model and Monte Carlo Simulations. B. Zhu, J. Creuze, C. Mottet, B. Legrand, H. Guesmi, The Journal of Physical Chemistry C, 2016, 120, 350
Improved Tight-Binding Charge Transfer Model and Calculations of Energetics of a Step on the Rutile TiO 2(110) Surface. E. Maras, N. Salles, R. Tétot, T. Ala-Nissila, H. Jonsson, The journal of Physical Chemistry C, 2015, 119, 10391−10399
Structure and transport properties of the BiCuSeO-BiCuSO solid solution. D. Berardan, J. Li, E. Amzallag, S. Mitra, J. Sui, W. Cai, N. Dragoe, Materials, 2015, 8, 01043
Surface segregation in AuPd alloys: ab initio analysis of the driving forces. J. Creuze, H. Guesmi, C. Mottet, B. Zhu, B. Legrand, Surface Science, 2015, 639, 48
Crossover among structural motifs in Pd-Au nanoalloys. B. Zhu, H. Guesmi, J. Creuze, B. Legrand, C. Mottet, Physical Chemistry Chemical Physics, 2015, 17, 28129
Phase diagrams of nanoalloys: influence of size and morphology. F. Berthier, E. Maras, B. Legrand, Phys. Chem. Chem. Phys., 2015, 17, 28347-28353
Ageing of out-of-equilibrium nanoalloys by a kinetic mean-field approach. F. Berthier, A. Tadjine, B. Legrand, Phys. Chem. Chem. Phys., 2015, 17, 28193-28199
Experimental approach and atomistic simulations to investigate the radiation tolerance of complex oxides: Application to the amorphization of pyrochlores. F. Sattonnay, L. Thomé, N. Sellami, I. Monnet, C. Grygiel, C. Legros, R. Tétot, Nuclear Instruments and Methods in Physics Research B, 2014, 326, 228-233
Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance. G. Sattonnay, R. Tetot, Journal of Physics-Condensed Matter, 2014, 26, 055403
Layered oxychalcogenide in the Bi-Cu-O-Se system as good thermoelectric materials. C. Barreteau, L. Pan, E. Amzallag, L. Zhao, D. Berardan, N. Dragoe, Semiconductor Science & Technology, 2014, 29, 064001
Phase Transformations in Pyrochlores Irradiated by Swift Heavy Ions: Influence of Composition and Chemical Bonding. G. Sattonnay, L. Thomé, N. Sellami, I. Monnet, C. Grygiel, C. Legros, R. Tétot, Acta Physica Polonica A, 2013, 123, 862
Insulator-metal transition of VO2 ultrathin films on silicon: evidence for an electronic origin by infrared spectroscopy. W. Peng, G. Niu, R. Tétot, B. Vilquin, F. Raimondi, J.-B. Brubach, E. Amzallag, T. Yanagida, S. Autier-Laurent, P. Lecoeur, P. Roy, Journal of Physics-Condensed Matter, 2013, 25, 445402
SrTiO3 (001) surface and strained thin films: Atomic simulations using a tight-binding variable-charge model. R. Tétot, N. Salles, S. Landron, E. Amzallag, Surface Science, 2013, 616, 19-28
Bulk, surface and point defect properties in UO2 from a tight-binding variable-charge model. G. Sattonnay, R. Tetot, Journal of Physics-Condensed Matter, 2013, 25, 125403
AuNi alloy monolayer films electrodeposited on Au(111): An in situ STM study. F. Lecadre, F. Maroun, I. Braems, F. Berthier, C. Goyhenex, P. Allongue, Surface Science, 2013, 607, 25-32
Evidence of Pd segregation and stabilization at edges of AuPd nanoclusters in the presence of CO: a combined DFT and DRIFT study. B. Zhu, G. Thrimurthulu, L. Delannoy, C. Louis, C. Mottet, J. Creuze, B. Legrand, H. Gusemi, Journal of Catalysis, 2013, 308, 272