Critical point, liquid-vapor coexistence, and melting of Mg$_{2}$SiO$_{4}$ from ab-initio simulations

ORAL

Abstract

We report density functional theory-based molecular dynamics calculations (DFT-MD) of Mg$_{2}$SiO$_{4}$ liquid and vapor across the liquid-vapor coexistence boundary that spanned 0.22-3.22 g/cc in density and 5000-10000 K in temperature. The critical point was estimated through a bootstrap analysis of a collection of DFT-MD isotherms above and below the critical point. Additionally, we describe the structure and composition of the liquid and vapor around the critical point. Finally, we discuss melting behavior at $P$=1 bar.

Authors

  • Joshua Townsend

    Sandia National Labs, High Energy Density Physics Theory, Sandia National Laboratories, Albuquerque, NM 87185

  • Gil Shohet

    Department of Aeronautics & Astronautics, Stanford University, Stanford, CA 94305

  • Luke Shulenburger

    High Energy Density Physics Theory, Sandia National Laboratories, Albuquerque, NM 87185

  • Michael Desjarlais

    Pulsed Power Sciences, Sandia National Laboratories, Albuquerque, NM 87185, Sandia National Laboratories