Rheological properties of Mg2SiO4 glass: A molecular dynamics study
V Delbecq, P Carrez, P Cordier - Journal of Non-Crystalline Solids, 2023 - Elsevier
We report an initial investigation of the rheology of Mg 2 SiO 4 glass through classical
molecular dynamics simulations. We performed simple shear tests at different temperatures …
molecular dynamics simulations. We performed simple shear tests at different temperatures …
[HTML][HTML] All-around local structure classification with supervised learning: The example of crystal phases and dislocations in complex oxides
J Furstoss, CR Salazar, P Carrez, P Hirel… - Computer Physics …, 2025 - Elsevier
To accurately identify local structures in atomic-scale simulations of complex materials is
crucial for the study of numerous physical phenomena including dynamic plasticity, crystal …
crucial for the study of numerous physical phenomena including dynamic plasticity, crystal …
Complexions and stoichiometry of the 60.8°//[100](011) symmetrical tilt grain boundary in Mg2SiO4 forsterite: A combined empirical potential and first-principles …
J Furstoss, P Hirel, P Carrez, P Cordier - American Mineralogist, 2022 - degruyter.com
In this work we explore the low-energy complexions of the symmetrical tilt grain boundary
(GB) 60.8°//[100](011) in forsterite through molecular dynamics and first principles …
(GB) 60.8°//[100](011) in forsterite through molecular dynamics and first principles …
[HTML][HTML] Structures and energies of twist grain boundaries in Mg2SiO4 forsterite
J Furstoss, P Hirel, P Carrez, K Gouriet… - Computational Materials …, 2024 - Elsevier
In this work, we investigate twist grain boundary (GB) energies and structures in Mg 2 SiO 4
forsterite using atomistic simulations. We first present a new bond orientational order …
forsterite using atomistic simulations. We first present a new bond orientational order …
Local Structure and Transport Characteristics of TiO2-FeO-Al2O3 System with Various FeO Contents Based on Molecular Dynamics Simulations
H Fan, M Yao, F Fu, J Hu, J Lin, R Wang… - Metallurgical and Materials …, 2024 - Springer
Local structure of the TiO 2-FeO-Al 2 O 3 system was investigated by molecular dynamics
simulations to disclose the essential reason for variation of its transport characteristics in this …
simulations to disclose the essential reason for variation of its transport characteristics in this …
Modélisation du comportement mécanique de verres d'olivine par dynamique moléculaire
V Delbecq - 2023 - theses.hal.science
La mise en évidence de l'apparition d'une phase amorphe de composition Mg2SiO4 aux
joints de grains d'échantillons d'olivine polycristalline déformés motive aujourd'hui plusieurs …
joints de grains d'échantillons d'olivine polycristalline déformés motive aujourd'hui plusieurs …