Hydration-driven stabilization and volume collapse of grain boundaries in Mg 2 SiO 4 forsterite predicted by first-principles simulations

Continuous description of grain boundaries using crystal defect fields: the example of a {3 1 0}/[0 0 1] tilt boundary in MgO

First-principles prediction of pressure-enhanced defect segregation and migration at MgO grain boundaries

First-principles molecular dynamics simulations of MgSiO 3 glass: Structure, density, and elasticity at high pressure

First-principles study of self-diffusion and viscous flow in diopside (CaMgSi 2 O 6 ) liquid

First-principles study of diffusion and viscosity of anorthite (CaAl 2 Si 2 O 8 ) liquid at high pressure

First-principles simulations of MgO tilt grain boundary: Structure and vacancy formation at high pressure

First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties

Vacancy defects in MgO at high pressure

Ab initio study of MgSiO3 low-clinoenstatite at high pressure

Thermal pressure in MgO and MgSiO 3 perovskite at lower mantle conditions

High-pressure elasticity of alumina studied by first principles

Phase transitions in silicate perovskites from first principles