Sound velocity in shock compressed molybdenum obtained by ab initio molecular dynamics

Ab initio melting curve of molybdenum by the phase coexistence method.

Ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa are reported. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector augmented wave (PAW) implementation. Tests are presented showing that these techniques accurately reproduce experimental data on low-temperature body-cente...

Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics

Ab initio molecular dynamics simulations were performed to investigate the elasticity of cubic CaSiO3 perovskite at high pressure and temperature. All three independent elastic constants for cubic CaSiO3 perovskite, C11, C12, and C44, were calculated from the computation of stress generated by small strains. The elastic constants were used to estimate the moduli and seismic wave velocities at t...

Free surface velocity profiles in molybdenum shock compressed at 1400°C

Ab initio study of the phase separation of argon in molten iron at high pressures

[1] Using first-principles molecular dynamics (MD) simulations, we study the solubility of argon in molten iron at high pressures and temperatures. In particular we explore whether the low pressure immiscibility of liquid Fe and Ar persists to high pressure (130 GPa) and temperature (4500K), or whether they mix. Starting from a variety of Fe/ Ar mixtures we find that they always separate rapidl...

Iron under Earth’s core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations

Ab initio techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and temperatures relevant to the Earth’s core. The ab initio free energy is obtained by using thermodynamic integration to calculate the change of free energy on going from a si...