Structural Properties of Some Alkali Metal Hydrides at High Temperature and Pressure

Abstract

In this paper we have developed a realistic interaction potential model to study the high pressure phase transition of ionic alkali-metal compounds KH and NaH, having B1 structure at room temperature. We have theoretically investigated phase transition pressures and volume collapses of KH and NaH at high temperatures, and found results well suited with available experimental data. The elastic constants and their pressure derivatives are reported first time. The thermodynamical properties of B1 phase of KH and NaH are also predicted. The inclusion of temperature effect in TBIP makes the present model realistic and suitable for theoretical high-pressure studies.