Numerical Simulations
Animation : Fabienne Berthier
The Numerical Simulations group is interested in the thermodynamic properties of low-dimensional materials, such as surface metal alloys, oxide thin films and surfaces, and bimetallic nanoparticles, as well as growth and/or aging kinetics of metal deposits and bimetallic nanoparticles. All these studies are at a fundamental level and involve the development of several numerical and theoretical tools at different scales depending on the problem... or the limits of each of these approaches. The studies carried out are:
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generics: development of realistic semi-empirical potentials (SMTB-Q) to describe oxides, development of a site energy model to analyze the thermodynamics of metallic alloys (ESE model), studies on the evolution of properties of metal alloys (for example, critical transition temperature of order or demixtion/disorder, surface energies, etc.) depending on the constituents of the alloy, the dimensionality of the object considered and its size, studies on the influence of point defects and dimensionality (3D or thin film) on the Infra-Red spectra of binary and ternary oxides of perovskyte type.
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in collaboration with experimentalists: determination of the electronic properties of thermoelectric oxides, characterization of surface surstructures of metal deposits and alloy surfaces, study of the thermodynamics and kinetics of bimetallic nanoalloys, Infra-Red spectroscopy.
The group is composed of a Directeur de Recherche (Fabienne Berthier), an emeritus Directeur de Recherche (Robert Tétot), a Professor (Jérôme Creuze), an Assistant Professor (Emilie Amzallag) and a PhD student (Donald Goury).
Among our recent most striking results, we can mention the development of a Hamiltonian in site energies allowing to identify the driving forces of a bimetallic phase diagram, the demonstration Végard-law type of the variation of surface energy of AuCu nanoparticles as a function of the Au concentration, obtaining the theoretical Infra-Red spectra of perovskite-type oxides PbTiO3 and PbZrO3 and highlighting the major role of the stresses and the thickness in the Infra-Red spectra of thin SrTiO3 layers.
The themes addressed in the group can be listed as follows :
- Thermodynamics and kinetics of metallic (nano)alloys
- Atomistic simulations of oxides with the SMTB-Q model
- Electronic and dynamical properties of oxides
New : 12 months Post-doctoral position available
Most recent publications
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