Impact compression of alkali metals: Computer-aided simulation

This article describes a method for calculation of the potential of the embedded atom model (EAM), suitable for calculation of the properties of alkali metals in highly compressed states. For the first time, sequential consideration of the thermal energy and thermal pressure of collective electrons has been introduced into the EAM flowchart. The parameters of the EAM potential have been calculated, which make it possible to obtain good agreement in terms of pressure and energy for five alkali metals under impact compression. The properties of the molecular dynamic models of alkali metals at 300 and 0 K are compared with the data of static compression. The agreement between them is sufficient up to pressures of 15-20 GPa, and at higher compression rates divergences become significant. A lack of experimental data makes it impossible to understand whether the reason for these divergences is incomplete adequacy of the EAM potential or systematic errors contained in the experimental data in the range of high pressures. The proposed potentials make it possible to calculate the thermodynamic, structural, and diffusion properties of alkali metals in highly compressed states at temperatures up to 20000-30000 K.