Article

Arhive, 2017, № 1

Thermophysical Properties of Materials

2017. V. 55. № 1. P. 47–56

Belashchenko D.K.

Molecular dynamics calculation of properties of liquid gallium and tin under shock compression

The embedded atom model (EAM) potentials are proposed, enabling the description of liquid gallium and tin under conditions typical to shock compression. The potentials reported earlier to describe metals under pressures close to normal and the experimental data on shock compression are used. Series of models are constructed $2000$ or $2048$ atoms in size in a basic cube at compression ratios $Z$ up to $0.5$ of the initial volume under pressures up to $385$ GPa and temperatures up to $32000$ K. These potentials give a satisfactory description of liquid gallium and tin under shock compression. The thermodynamic properties of the metals at compression ratios up to $0.5$ and temperatures up to $20000$ K are calculated and given in tabular form. In the case of gallium, a small compression of models with normal density decreases the total energy at $300$, $500$, $15000$, and $20000$ K, and, for tin, this effect is observed only at $20000$ K. The energy and pressure of the FCC metal models are markedly lower than those of noncrystalline models. The cold pressure for the states at temperatures between $0$ and $298$ K is evaluated. The resulting potential of tin leads to a lowering of the cold pressure of an FCC lattice with respect to the amorphous phase at $Z < 0.75$.

Article reference:
Belashchenko D.K. Molecular dynamics calculation of properties of liquid gallium and tin under shock compression, High Temp., 2017. V. 55. № 1. P. 47