An ab initio approach to the Hugoniot

TY - JOUR

T1 - An ab initio approach to the Hugoniot

AU - Wilkins, Jacob

AU - Probert, Matt

N1 - © 2024 Author(s).

PY - 2024/10/10

Y1 - 2024/10/10

N2 - The Hugoniot is the equation of state of a shock-compressed material and is a key part of high-pressure physics. One way of calculating it is via the Hugoniostat that has significant computational advantages over direct calculation via non-equilibrium molecular dynamics. We introduce a number of improvements to the Hugoniostat, which significantly reduce the run time and the number of atoms required for converged results. Consequently, ab initio Hugoniot calculations are tractable. We illustrate the benefits through simple model potentials and with density functional theory calculations of argon.

AB - The Hugoniot is the equation of state of a shock-compressed material and is a key part of high-pressure physics. One way of calculating it is via the Hugoniostat that has significant computational advantages over direct calculation via non-equilibrium molecular dynamics. We introduce a number of improvements to the Hugoniostat, which significantly reduce the run time and the number of atoms required for converged results. Consequently, ab initio Hugoniot calculations are tractable. We illustrate the benefits through simple model potentials and with density functional theory calculations of argon.

KW - Ab-initio methods, Ab-initio molecular dynamics, Density functional theory, Phase transitions, Equations of state, Hugoniot curve, Shock waves, Speed of sound

U2 - 10.1063/5.0229565

DO - 10.1063/5.0229565

M3 - Article

SN - 0021-9606

VL - 161

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

M1 - 144113

ER -