M3 - Modélisation Multi-niveaux des Matériaux

Modélisation Multi-niveaux des Matériaux

- m3 -

L'équipe M3 développe des modèles originaux et prédictifs à l'échelle atomique pour comprendre les propriétés de la matière. L'objectif est d'accompagner l'expérience, guider et contrôler les procédés technologiques, améliorer les performances des matériaux et participer à l'innovation.

RESPONSABLE

Marie Brut

Nous développons des modèles novateurs et prédictifs pour comprendre les propriétés de la matière, combler les lacunes de l'expérience, guider et contrôler les procédés technologiques à l'échelle atomique et améliorer les performances et l'innovation.

De l'atome au procédé ...

Notre équipe développe et applique des modèles atomistiques prédictifs pour les procédés technologiques et la biologie. Nous nous appuyons pour cela sur une approche multi-échelles mettant en œuvre un large spectre de savoir-faire : calculs quantiques, Monte Carlo cinétique, développement d'outils originaux.

Modélisation atomique pour la fiabilité à long terme des dispositifs électroniques

Nous étudions les défauts à l'échelle atomique pour garantir la performance à long terme des dispositifs. Nous utilisons des simulations et modèles numériques pour caractériser les impacts des défauts sur les matériaux semi-conducteurs, ouvrant la voie à des avancées stratégiques dans la conception électronique.

Simulation des procédés et formation des couches d'interface

L'objectif principal de ces activités est de comprendre la formation des couches d'interface dans les procédés de croissance. Nous recherchons les relations entre la composition et la structure des matériaux et les paramètres technologiques des procédés utilisés.

Systèmes biologiques

Ces travaux se concentrent sur le développement de nouvelles méthodologies informatiques pour promouvoir des expériences in silico innovantes et leur application à la flexibilité structurelle des biomolécules et mécanismes d’ajustement induits.

Systèmes Bio-Hybrides

Nos réalisations concernent des modèles physiques prédictifs pour les matériaux bio-hybrides.

Responsable

Marie
Brut

Cadre scientifique

Anne
Hemeryck

Antoine
Jay

Georges
Landa

Post-doctorant

Nicolas
Moron

Samir
Tilouche

Doctorant

Simone
Fioccola

Emilie
Guemas

Nicolas
Jeanne

Julien
Parize

Stagiaire

Jeanne
Charollais

Gabriel
Cruchon

Dernières Publications

2024

Articles dans une revue

Julien Parize, Thomas Jarrin, Antoine Fées, Damien Lambert, Antoine Jay, et al.. Comparative study of collision cascades and resulting displacement damage in GaN, Si and Ge. IEEE Transactions on Nuclear Science, In press, ⟨10.1109/tns.2024.3380674⟩. ⟨hal-04542795⟩

2023

Articles dans une revue

Damien Lambert, Julien Parize, Nicolas Richard, Mélanie Raine, Olivier Duhamel, et al.. Neutron displacement damage cross-section in GaN: numerical evaluations and differences with Si. IEEE Transactions on Nuclear Science, 2023, 70 (8), pp.1870 - 1877. ⟨10.1109/TNS.2023.3265463⟩. ⟨hal-04074966⟩

P.L. Julliard, A. Johnsson, N. Zographos, R. Demoulin, Richard Monflier, et al.. Prediction of the evolution of defects induced by the heated implantation process: Contribution of kinetic Monte Carlo in a multi-scale modeling framework. Solid-State Electronics, 2023, 200, pp.108521. ⟨10.1016/j.sse.2022.108521⟩. ⟨hal-03867418⟩

Antoine Jay, Normand Mousseau, Nicolas Salles, Miha Gunde, Matic Poberžnik, et al.. Caractériser les cinétiques des diffusions atomiques - ART : l’explorateur de surfaces d’énergie potentielle. Les Techniques de l'Ingenieur, 2023, ⟨10.51257/a-v1-re192⟩. ⟨hal-04467976⟩

Matic Poberžnik, Miha Gunde, Nicolas Salles, Antoine Jay, Anne Hémeryck, et al.. Partn: A Plugin Implementation of the Activation Relaxation Technique Nouveau Hijacking a Minimisation Algorithm. Computer Physics Communications, In press, ⟨10.2139/ssrn.4360939⟩. ⟨hal-04238051⟩

Emilie Guémas, Romain Coppée, Sandie Ménard, Milena Du Manoir, Sandrine Nsango, et al.. Evolution and spread of Plasmodium falciparum mutations associated with resistance to sulfadoxine–pyrimethamine in central Africa: a cross-sectional study. The Lancet Microbe, 2023, 4 (12), pp.e983-e993. ⟨10.1016/S2666-5247(23)00211-2⟩. ⟨hal-04264172⟩

Nicolas Richard, Damien Lambert, Neil Rostand, J. Lomonaco, Julien Parize, et al.. Simulation multiéchelle pour la microélectronique sous radiation : du matériau au circuit. Chocs, 2023, 53, pp.15. ⟨hal-04486870⟩

Chloé Simha, Gabriela Herrero-Saboya, Luigi Giacomazzi, Layla Martin-Samos, Anne Hémeryck, et al.. Deep Levels and Electron Paramagnetic Resonance Parameters of Substitutional Nitrogen in Silicon from First Principles. Nanomaterials, 2023, 13 (14), pp.2123. ⟨10.3390/nano13142123⟩. ⟨hal-04186190⟩

César Jara Donoso, Antoine Jay, Julien Lam, Jonas Müller, Guilhem Larrieu, et al.. A comprehensive atomistic picture of the as-deposited Ni-Si interface before thermal silicidation process. Applied Surface Science, 2023, 631, pp.157563. ⟨10.1016/j.apsusc.2023.157563⟩. ⟨hal-04104341⟩

Dima Sadek, Antoine Jay, Jihan El Hila, Quentin Gravelier, Alexandre Arnoult, et al.. Growth of BiSb on GaAs (001) and (111)A surfaces: A joint experimental and theoretical study. Applied Surface Science, 2023, 622, pp.156688. ⟨10.1016/j.apsusc.2023.156688⟩. ⟨hal-04017077⟩

Tingqiang Yang, Anne Hémeryck, Suman Pokhrel, Wen Chen, Lutz Mädler, et al.. HCHO Sensing Mechanism of In4Sn3O12 Revealed by DRIFTS and DFT. Journal of Physical Chemistry C, 2023, ⟨10.1021/acs.jpcc.3c00686⟩. ⟨hal-04106992⟩

2022

Articles dans une revue

Amrita Chakraborti, Antoine Jay, Olivier Hardouin Duparc, Jelena Sjakste, Keevin Béneut, et al.. Boron carbide under torsional deformation: evidence of the formation of chain vacancies in the plastic regime. Acta Materialia, 2022, 226, pp.117553. ⟨10.1016/j.actamat.2021.117553⟩. ⟨hal-03849417⟩

Lionel Foulon, Anne Hémeryck, Georges Landa, Marie Brut. Enhancing DFT-based energy landscape exploration by coupling quantum mechanics and static modes. Physical Chemistry Chemical Physics, 2022, 24 (19), pp.12011-12026. ⟨10.1039/d1cp03562b⟩. ⟨hal-03674113⟩

Gabriela Herrero-Saboya, Layla Martin-Samos, Nicolas Richard, Anne Hémeryck. Common defects in diamond lattices as instances of the general T ⊗ (e+t2) Jahn-Teller effect. Physical Review Materials, 2022, 6 (3), pp.034601. ⟨10.1103/physrevmaterials.6.034601⟩. ⟨hal-03606604⟩

Antoine Jay, Miha Gunde, Nicolas Salles, Matic Poberžnik, Layla Martin- Samos, et al.. Activation–Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces. Computational Materials Science, 2022, 209, pp.111363. ⟨10.1016/j.commatsci.2022.111363⟩. ⟨hal-03640786⟩

Miha Gunde, Nicolas Salles, Anne Hémeryck, Layla Martin-Samos. Iterative Rotations and Assignments (IRA): a shape matching algorithm for atomic structures. Software Impacts, 2022, 12, pp.100264. ⟨10.1016/j.simpa.2022.100264⟩. ⟨hal-03600844⟩

Guido Roma, Antoine Jay, Nathalie Vast, Olivier Hardouin Duparc, Gaelle Gutierrez. Reply to "Comment on 'Understanding first order Raman spectra of boron carbides across the homogeneity range'". Physical Review Materials, 2022, 6 (1), pp.016602. ⟨10.1103/PhysRevMaterials.6.016602⟩. ⟨cea-03573786⟩

Tingqiang Yang, Shuang Yang, Wei Jin, Yule Zhang, Nicolae Barsan, et al.. Density Functional Investigation on α-MoO 3 (100): Amines Adsorption and Surface Chemistry. ACS Sensors, 2022, 7 (4), pp.1213-1221. ⟨10.1021/acssensors.2c00352⟩. ⟨hal-04106987⟩

2021

Articles dans une revue

Jordi Soler, Pedro Paiva, Maria Joao Joao Ramos, Pedro Alexandrino Fernandes, Marie Brut. Unraveling cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations. Physical Chemistry Chemical Physics, 2021, 23 (15), pp.9524-9531. ⟨10.1039/D1CP00378J⟩. ⟨hal-03195928⟩

Miha Gunde, Nicolas Salles, Anne Hémeryck, Layla Martin-Samos. IRA: A shape matching approach for recognition and comparison of generic atomic patterns. Journal of Chemical Information and Modeling, 2021, 61, pp.5446-5457. ⟨10.1021/acs.jcim.1c00567⟩. ⟨hal-03406717⟩

Thomas Jarrin, Nicolas Richard, Johannes Teunissen, Fabiana da Pieve, Anne Hémeryck. Integration of electronic effects into molecular dynamics simulations of collision cascades in silicon from first-principles calculations. Physical Review B, 2021, 104 (19), pp.195203. ⟨10.1103/PhysRevB.104.195203⟩. ⟨hal-03455747⟩

Guido Roma, Kevin Gillet, Antoine Jay, Nathalie Vast, Gaelle Gutierrez. Understanding first order Raman spectra of boron carbides across the whole stoichiometry range. Physical Review Materials, 2021, 5, pp.063601. ⟨10.1103/PhysRevMaterials.5.063601⟩. ⟨cea-03719992⟩

Thomas Jarrin, Antoine Jay, Nicolas Richard, Anne Hémeryck. Coping with the stochasticity of collision cascades in Molecular Dynamics simulations. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2021, 500-501, pp.1-9. ⟨10.1016/j.nimb.2021.02.015⟩. ⟨hal-03287083⟩

Communications dans un congrès

Miha Gunde, Nicolas Salles, Nicolas Richard, Anne Hémeryck, Layla Martin-Samos. An off-lattice kinetic Monte Carlo kernel guided by topological and geometrical analysis to bridge accurate ab-initio calculations and large scale simulations. APS March Meeting 2021, Mar 2021, Dallas (Virtual), United States. ⟨hal-03435780⟩

Pierre-Louis Julliard, Antoine Jay, Miha Gunde, Nicolas Salles, Frederic Monsieur, et al.. Kinetic Monte Carlo for Process Simulation: First Principles Calibrated Parameters for BO 2. International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.219-223, ⟨10.1109/SISPAD54002.2021.9592580⟩. ⟨hal-03366600⟩

Antoine Jay, Anne Hémeryck, Fuccio Cristiano, Denis Rideau, Pierre-Louis Julliard, et al.. Clusters of Defects as a Possible Origin of Random Telegraph Signal in Imager Devices: a DFT based Study. International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2021, Dallas, United States. pp.128-132, ⟨10.1109/SISPAD54002.2021.9592553⟩. ⟨hal-03366621⟩

Foulon Lionel, Anne Hémeryck, Georges Landa, Marie Brut. Coupling Quantum Mechanics and Static Modes to explore the energy landscape in complex systems. APS March Meeting 2021, Mar 2021, Dallas (virtual), United States. ⟨hal-03435781⟩

Ruggero Lot, Layla Martin-Samos, Stefano de Gironcoli, Anne Hémeryck. Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy. 16th IEEE Nanotechnology Materials and Devices Conference (IEEE NMDC 2021), Dec 2021, Vancouver, Canada. ⟨10.1109/NMDC50713.2021.9677541⟩. ⟨hal-03375965⟩

2020

Articles dans une revue

Anna Staerz, Arne Kobald, Tamara Russ, Udo Weimar, Anne Hémeryck, et al.. Thermal water splitting on the WO3 surface-experimental proof. ACS Applied Electronic Materials, 2020, 2 (10), pp.3254-3262. ⟨10.1021/acsaelm.0c00577⟩. ⟨hal-02948638⟩

Antoine Jay, Christophe Huet, Nicolas Salles, Miha Gunde, Layla Martin-Samos, et al.. Finding reaction pathways and transition states: r-ARTn and d- ARTn as an efficient and versatile alternative to string approaches. Journal of Chemical Theory and Computation, 2020, 16 (10), pp.6726-6734. ⟨10.1021/acs.jctc.0c00541⟩. ⟨hal-02918136⟩

N. Salles, L. Martin-Samos, S. de Gironcoli, L. Giacomazzi, M. Valant, et al.. Collective dipole effects in ionic transport under electric fields. Nature Communications, 2020, 11, pp.3330. ⟨10.1038/s41467-020-17173-w⟩. ⟨hal-02888925⟩

G Herrero-Saboya, L. Martin-Samos, Antoine Jay, Anne Hémeryck, N. Richard. A comprehensive theoretical picture of E centers in silicon: from optical properties to vacancy-mediated dopant diffusion. Journal of Applied Physics, 2020, 127 (8), pp.085703. ⟨10.1063/1.5140724⟩. ⟨hal-02492335⟩

Thomas Jarrin, Antoine Jay, Anne Hémeryck, Nicolas Richard. Parametric study of the Two-Temperature Model for Molecular Dynamics simulations of collisions cascades in Si and Ge. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2020, 485, pp.1-9. ⟨10.1016/j.nimb.2020.09.025⟩. ⟨hal-03005515⟩

Thomas Jarrin, Antoine Jay, Mélanie Raine, Normand Mousseau, Anne Hémeryck, et al.. Simulation of Single Particle Displacement Damage in Si1-xGex alloys – Interaction of Primary Particles with the Material and Generation of the Damage Structure. IEEE Transactions on Nuclear Science, 2020, 67 (7), pp.1273 - 1283. ⟨10.1109/TNS.2020.2970488⟩. ⟨hal-02469532⟩

Communications dans un congrès

P.L. Julliard, P. Dumas, F. Monsieur, F. Hilario, D. Rideau, et al.. Implant heating contribution to amorphous layer formation: a KMC approach. 2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2020, Kobe, Japan. pp.43-46, ⟨10.23919/SISPAD49475.2020.9241608⟩. ⟨hal-03095123⟩

2019

Articles dans une revue

Daya Dhungana, Anne Hémeryck, Nicolo Sartori, Pier-Francesco Fazzini, Fuccio Cristiano, et al.. Insight of surface treatments for CMOS compatibility of InAs nanowires. Nano Research, 2019, 12, pp.581-586. ⟨10.1007/s12274-018-2257-8⟩. ⟨hal-02017661⟩

Ruth Elena Tichauer, Gilles Favre, Stéphanie Cabantous, Marie Brut. Hybrid QM/MM vs Pure MM Molecular Dynamics for Evaluating Water Distribution within p21 N-ras and the Resulting GTP Electronic Density. Journal of Physical Chemistry B, 2019, 123 (18), pp.3935-3944. ⟨10.1021/acs.jpcb.9b02660⟩. ⟨hal-02634170⟩

Chapitres d’ouvrages

Alexandru Oprea, David Degler, Nicolae Barsan, Anne Hémeryck, Julia Rebholz. Basics of semiconducting metal oxide–based gas sensors. Gas Sensors Based on Conducting Metal Oxides, Elsevier, pp.61-165, 2019, 9780128112243. ⟨hal-02017755⟩

Communications dans un congrès

N. Salles, L. Martin-Samos, S. de Gironcoli, L. Giacomazzi, M. Valant, et al.. Defect creation and Diffusion under electric fields from first-principles: the prototypical case of silicon dioxide. 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870555⟩. ⟨hal-02338759⟩

Gabriela Herrero-Saboya, Layla Martin-Samos, Anne Hémeryck, Denis Rideau, Nicolas Richard. Electronic and structural properties of interstitial titanium in crystalline silicon from first-principles simulations. 2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), Sep 2019, Udine, Italy. pp.1-4, ⟨10.1109/SISPAD.2019.8870382⟩. ⟨hal-02338691⟩

Projets Européens

Horizon-MSCA-MAMBA (2023-2027)
H2020-ICT-MUNDFAB (2019-2023)

Projets ANR

PRCE "GeSPAD" (2020-2024)

Autres

IQOcc PhD grant (2023-2026)

pARTn : une implémentation de plugin de la Technique de Relaxation d'Activation pour explorer la surface des énergies potentielles
Publication : pARTn: a plugin implementation of the Activation Relaxation Technique nouveau that takes over the FIRE minimization algorithm - Matic Poberznik, Miha Gunde, Nicolas Salles, Antoine Jay, Anne Hémeryck, Nicolas Richard, Normand Mousseau, Layla Martin-Samos - Computer Physics Communication 295 (2024), 108961, doi: https://doi.org/10.1016/j.cpc.2023.108961
Gitlab : https://gitlab.com/mammasmias/artn-plugin.