Evelyne Martin

Directrice de recherche au CNRS

73 %

Libre accès

Documents

Affiliations actuelles

Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube)
Axe Ingénierie des Matériaux pour l’Energie et l’Environnement (ICube-IMEE)
Matériaux pour les technologies de l’information, les capteurs et la conversion d’énergie (ICube-MATISEN)
Matériaux pour Composants Electroniques et Photovoltaïques (ICube-MaCEPV)

Identifiants chercheurs

Contact

Compétences

Dynamique moléculaire ab initio Conduction thermique Matériaux désordonnés Approach-to-equilibrium molecular dynamics (AEMD)

Publications

On the crystallization tendency of amorphous Sb 2 S 3 under pressure: A first-principles molecular dynamics study

Louis Petit , Julien Taillieu , Carlo Massobrio , Cheick Diarra , Achille Lambrecht et al.

Solid State Sciences, 2026, 177, pp.108325. ⟨10.1016/j.solidstatesciences.2026.108325⟩

Article dans une revue hal-05661430v1

Intermediate Range Order in Liquid GeSe 2 : Known Facts and Elusive Issues Revisited by Combining First-Principles and Million Atoms Machine-Learning Calculations

Steve Dave Wansi Wendji , Carlo Massobrio , Mauro Boero , Assil Bouzid , Cheick Oumar Diarra et al.

Journal of Physical Chemistry Letters, 2026, 17 (14), pp.4008-4015. ⟨10.1021/acs.jpclett.6c00322⟩

Article dans une revue hal-05661477v1

Thermal conductivities of amorphous SiO2 films by approach-to-equilibrium molecular dynamics

Louis Petit , Cheick O Diarra , Achille Lambrecht , Ibrahim Bel-Hadj , Mauro Boero et al.

Solid State Sciences, 2026, 175, ⟨10.1016/j.solidstatesciences.2026.108262⟩

Article dans une revue hal-05514396v1

Exciton Radiative Lifetime and Diffusion Length from First-Principles Atomic Trajectories: Method Assessment for P3HT

Cheick Oumar Diarra , Julien Taillieu , Mauro Boero , Thomas Heiser , Evelyne Martin

Journal of Physical Chemistry B, 2025, ⟨10.1021/acs.jpcb.5c04516⟩

Article dans une revue hal-05227333v1

Amorphous structures and statistical sampling in first-principles molecular dynamics: The prototypical case of glassy GeSe<sub>3</sub>

Evelyne Martin , Carlo Massobrio

Journal of Non-Crystalline Solids, 2025, 653, pp.123415. ⟨10.1016/j.jnoncrysol.2025.123415⟩

Article dans une revue hal-04944159v2

Heat transfer through covalent versus non-covalent bonding: a case study in the crystalline π-conjugated P3HT polymer by approach-to-equilibrium molecular dynamics

Cheick Oumar Diarra , Carlo Massobrio , Évelyne Martin

Physical Chemistry Chemical Physics, 2025, ⟨10.1039/D5CP02084K⟩

Article dans une revue hal-05198298v1

Thermal conductivity of crystalline Ge2Sb2Te5: lattice contribution and size effects in the cubic phase quantified by approach-to-equilibrium molecular dynamics

Ibrahim Bel-Hadj , Mohammed Guerboub , Achille Lambrecht , Guido Ori , Carlo Massobrio et al.

Journal of Physics D: Applied Physics, 2024, 57, pp.235303. ⟨10.1088/1361-6463/ad316b⟩

Article dans une revue hal-04495079v2

Assessing the thermal conductivity of amorphous SiN by approach-to-equilibrium molecular dynamics

Achille Lambrecht , Guido Ori , Carlo Massobrio , Mauro Boero , Évelyne Martin

The Journal of Chemical Physics, 2024, 160 (9), pp.094505. ⟨10.1063/5.0193566⟩

Article dans une revue hal-04490310v1

Impact of the local atomic structure on the thermal conductivity of amorphous Ge2Sb2Te5

Mohammed Guerboub , Steve Dave Wansi Wendji , Carlo Massobrio , Assil Bouzid , Mauro Boero et al.

The Journal of Chemical Physics, 2023, 158, ⟨10.1063/5.0139590⟩

Article dans une revue hal-04014339v1

Exciton diffusion in poly(3-hexylthiophene) by first-principles molecular dynamics

Cheick Oumar Diarra , Mauro Boero , Emilie Steveler , Thomas Heiser , Évelyne Martin

Physical Chemistry Chemical Physics, 2023, 25 (22), pp.15539-15546. ⟨10.1039/d3cp00533j⟩

Article dans une revue hal-04255894v1

On the actual difference between the Nosé and the Nosé‐Hoover thermostats : a critical review of canonical temperature control by molecular dynamics

Carlo Massobrio , Irene Amiehe Essomba , Mauro Boero , Cheick Oumar Diarra , Mohammed Guerboub et al.

physica status solidi (b), 2023, ⟨10.1002/pssb.202300209⟩

Article dans une revue hal-04280276v1

Thermal conductivity of amorphous SiO2 by first-principles molecular dynamics

Evelyne Martin , Guido Ori , Thuy-Quynh Duong , Carlo Massobrio , Mauro Boero

Journal of Non-Crystalline Solids, 2022, 581, pp.121434. ⟨10.1016/j.jnoncrysol.2022.121434⟩

Article dans une revue hal-03560461v1

Impact of Dispersion Force Schemes on Liquid Systems: Comparing Efficiency and Drawbacks for Well-Targeted Test Cases

Evelyne Martin , Irene Berenger Amiehe Essomba , Kana Ishisone , Mauro Boero , Guido Ori et al.

Molecules, 2022, 27 (24), ⟨10.3390/molecules27249034⟩

Article dans une revue hal-04014336v1

Atomic structure of amorphous SiN: Combining Car–Parrinello and Born–Oppenheimer first-principles molecular dynamics

Achille Lambrecht , Carlo Massobrio , Mauro Boero , Guido Ori , Évelyne Martin

Computational Materials Science, 2022, 211, pp.111555. ⟨10.1016/J.COMMATSCI.2022.111555⟩

Article dans une revue hal-03688862v1

First-principles thermal transport in amorphous Ge 2 Sb 2 Te 5 at the nanoscale

Thuy-Quynh Duong , Assil Bouzid , Carlo Massobrio , Guido Ori , Mauro Boero et al.

RSC Advances, 2021, 11 (18), pp.10747-10752. ⟨10.1039/d0ra10408f⟩

Article dans une revue hal-03169059v1

Thermal resistance of an interfacial molecular layer by first-principles molecular dynamics

Thuy-Quynh Duong , Carlo Massobrio , Guido Ori , Mauro Boero , Évelyne Martin

The Journal of Chemical Physics, 2020, 153 (7), pp.074704. ⟨10.1063/5.0014232⟩

Article dans une revue hal-02990565v1

Chalcogenide glasses for innovation in applied science: fundamental issues and new insights

Carlo Massobrio , Assil Bouzid , Mauro Boero , Guido Ori , Évelyne Martin et al.

Journal of Physics D: Applied Physics, 2020, 53 (3), pp.033002. ⟨10.1088/1361-6463/ab48a4⟩

Article dans une revue hal-02349413v1

Atomic Structure of Glassy GeTe 4 as a Playground to Assess the Performances of Density Functional Schemes Accounting for Dispersion Forces

Pier Luigi Silvestrelli , Évelyne Martin , Mauro Boero , Assil Bouzid , Guido Ori et al.

Journal of Physical Chemistry B, 2020, 124 (49), pp.11273-11279. ⟨10.1021/acs.jpcb.0c08628⟩

Article dans une revue hal-03086320v1

Heat transport in disordered network forming materials: Size effects and existence of propagative modes

Thuy-Quynh Duong , Carlo Massobrio , Mauro Boero , Guido Ori , Évelyne Martin

Computational Materials Science, 2020, 177, pp.109607. ⟨10.1016/j.commatsci.2020.109607⟩

Article dans une revue hal-02990579v1

Thermal conductivity and transport modes in glassy GeTe 4 by first-principles molecular dynamics

Thuy-Quynh Duong , Carlo Massobrio , Guido Ori , Mauro Boero , Évelyne Martin

Physical Review Materials, 2019, 3 (10), ⟨10.1103/PhysRevMaterials.3.105401⟩

Article dans une revue hal-02312816v1

Interface thermal behavior in nanomaterials by thermal grating relaxation

Pier Luca Palla , Sonia Zampa , Évelyne Martin , Fabrizio Cleri

International Journal of Heat and Mass Transfer, 2019, 131, pp.932-943. ⟨10.1016/j.ijheatmasstransfer.2018.11.064⟩

Article dans une revue hal-02128371v1

Chalcogenide glasses as a playground for the application of first-principles molecular dynamics to disordered materials

Guido Ori , Assil Bouzid , Évelyne Martin , Carlo Massobrio , Sébastien Le Roux et al.

Solid State Sciences, 2019, 95, pp.105925. ⟨10.1016/j.solidstatesciences.2019.06.014⟩

Article dans une revue hal-02349474v1

Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides

Carlo Massobrio , Évelyne Martin , Ziyad Chaker , Mauro Boero , Assil Bouzid et al.

Frontiers in Materials. Computational Materials Science section, 2018, 5, ⟨10.3389/fmats.2018.00078⟩

Article dans une revue hal-02312708v1

Thermal conductivity of deca-nanometric patterned Si membranes by multiscale simulations

Hayat Zaoui , Pier Luca Palla , Stefano Giordano , Fabrizio Cleri , Maxime Verdier et al.

International Journal of Heat and Mass Transfer, 2018, 126, pp.830-835. ⟨10.1016/j.ijheatmasstransfer.2018.06.004⟩

Article dans une revue hal-01826181v1

The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4

Ziyad Chaker , Guido Ori , Christine Tugène , Sébastien Le Roux , Mauro Boero et al.

Journal of Non-Crystalline Solids, 2018, 499, pp.167-172. ⟨10.1016/j.jnoncrysol.2018.07.012⟩

Article dans une revue hal-02312769v1

On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: The case of glassy GeTe4

Évelyne Martin , Pier Luca Palla , Fabrizio Cleri , Assil Bouzid , Guido Ori et al.

Journal of Non-Crystalline Solids, 2018, 498, pp.190-193. ⟨10.1016/j.jnoncrysol.2018.05.014⟩

Article dans une revue hal-02128447v1

Influence of amorphous layers on the thermal conductivity of phononic crystals

Maxime Verdier , David Lacroix , Stanislav Didenko , J.F. Robillard , Évelyne Martin et al.

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2018, 97 (11), pp.115435 - 115435. ⟨10.1103/PhysRevB.97.115435⟩

Article dans une revue hal-01754618v1

Fourier-like conduction and finite one-dimensional thermal conductivity in long silicon nanowires by approach-to-equilibrium molecular dynamics

Hayat Zaoui , Pier Luca Palla , Fabrizio Cleri , Évelyne Martin

Physical Review B, 2017, 95 (10), 104309, 7 p. ⟨10.1103/PhysRevB.95.104309⟩

Article dans une revue hal-03407494v1

Impact of dispersion forces on the atomic structure of a prototypical network-forming disordered system: The case of liquid GeSe2

Évelyne Martin , Assil Bouzid , Guido Ori , Mauro Boero , Carlo Massobrio

The Journal of Chemical Physics, 2017, 147 (4), pp.044504. ⟨10.1063/1.4986166⟩

Article dans une revue hal-02349387v1

Thermal conductivity of glassy GeTe4 by first-principles molecular dynamics

Assil Bouzid , Hayat Zaoui , Pier Luca Palla , Guido Ori , Mauro Boero et al.

Physical Chemistry Chemical Physics, 2017, 19 (15), pp.9729-9732. ⟨10.1039/c7cp01063j⟩

Article dans une revue hal-02349381v1

Length dependence of thermal conductivity by approach-to-equilibrium molecular dynamics

Hayat Zaoui , Pier Luca Palla , Fabrizio Cleri , Évelyne Martin

Physical Review B, 2016, 94 (5), pp.054304. ⟨10.1103/PhysRevB.94.054304⟩

Article dans une revue hal-03408271v1

Molecular dynamics simulation of the recrystallization of amorphous Si layers: Comprehensive study of the dependence of the recrystallization velocity on the interatomic potential

Christophe Krzeminski , Quentin Brulin , Valérie Cuny , Emmanuel Lecat , Évelyne Martin et al.

Journal of Applied Physics, 2007, 101 (12), pp.123506. ⟨10.1063/1.2743089⟩

Article dans une revue hal-00605238v1

Auger and Coulomb Charging Effects in Semiconductor Nanocrystallites

Christophe Delerue , Michel Lannoo , Guy Allan , Évelyne Martin , Irina Mihalcescu et al.

Physical Review Letters, 1995, 75 (11), pp.2228 - 2231. ⟨10.1103/PhysRevLett.75.2228⟩

Article dans une revue hal-01628592v1

Saturation and voltage quenching of porous-silicon luminescence and the importance of the Auger effect

Irina Mihalcescu , Jean-Claude Aimé Vial , Ahmad Bsiesy , F. Muller , Robert Romestain et al.

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 1995, 51 (24), pp.17605 - 17613. ⟨10.1103/PhysRevB.51.17605⟩

Article dans une revue hal-01628598v1

Rapport de conjoncture 2024 Section 08 Micro- et nanotechnologies, micro- et nanosystèmes, photonique, électronique, électromagnétisme, énergie électrique

Marie-Cécile Pera , Sébastien Cueff , Corinne Alonso , Jean-François Bryche , Jérôme Castellon et al.

CNRS. Rapport de conjoncture, CNRS, pp.125-162, 2025

Chapitre d'ouvrage hal-05493567v1

Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics

Carlo Massobrio , Mauro Boero , Sébastien Le Roux , Guido Ori , Assil Bouzid et al.

Elena V. Levchenko; Yannick J. Dappe; Guido Ori. Theory and Simulation in Physics for Materials Applications, 296 (chapitre 1), pp.3-21, 2020, ISBN 978-3-030-37789-2 ; e-ISBN 978-3-030-37790-8. ⟨10.1007/978-3-030-37790-8_1⟩

Chapitre d'ouvrage hal-02551137v1

Approach-to-equilibrium molecular dynamics

Évelyne Martin , Pier Luca Palla , H. Zaoui , Fabrizio Cleri

Termentzidis K. Nanostructured semiconductors: amorphization and thermal properties, Pan Stanford Publishing Pte. Ltd., Chapitre 8, 191-205, 2017, 9789814745659; 9789814745642. ⟨10.1201/9781315364452⟩

Chapitre d'ouvrage hal-03407456v1

Thermal conduction by approach-to-equilibrium molecular dynamics

Evelyne Martin

EMRS Fall meeting, Sep 2024, Varsovie, Poland. 2024

Poster de conférence hal-04946962v1

Thermal Conductivity of Amorphous Nanomaterials by Approach-to-Equilibrium Molecular Dynamics implemented in the framework of First-Principles Molecular Dynamics

Evelyne Martin

International Commission on Glasses (ICG), Berlin, Germany, juillet 2022, Jul 2022, Berlin, Germany. 2022

Poster de conférence hal-03797737v1

Thermal Conduction in Amorphous Nanomaterials by Atomic Scale Modelling

Evelyne Martin

3rd International Congress on Advanced Materials Sciences and Engineering (AMSE-2022), July 21-25, 2022, Opatija, Croatia, Jul 2022, Opatija, Croatia. 2022

Poster de conférence hal-03797738v1