Critical point, liquid-vapor coexistence, and melting of Mg<sub>2</sub>SiO<sub>4</sub> from <i>ab-initio</i> simulations

ORAL

Abstract

We report density functional theory-based molecular dynamics calculations (DFT-MD) of Mg2SiO4 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.

*This work was supported by the Z Fundamental Science Program (ZFSP) at Sandia National Laboratories.
Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

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Presenters

  • Thomas Mattsson

    • Sandia National Laboratories

Authors

  • Thomas Mattsson

    • Sandia National Laboratories

  • Gil Shohet

    • Department of Aeronautics & Astronautics, Stanford University

  • Joshua Townsend

    • Sandia National Laboratories

  • Luke Shulenburger

    • Sandia National Laboratories

  • Michael Paul Desjarlais

    • Pulsed Power Sciences Center, Sandia National Laboratory
    • Sandia National Laboratories