Possible bcc → sc phase transitions in Ca–Sr solid solutions under pressure

Abstract

The first-principles calculations of thermodynamic characteristics of bcc and sc structures of Ca_1–xSr_x solid solutions have been carried out. Taking into account insufficient accuracy of such calculations, for the description of phase transitions, the known experimental data on bcc and sc structures of calcium and strontium have been used to determine parameters for the calculation of Ca_1–xSr_x properties using linear interpolation. The possibility of the occurrence of bcc–sc structural phase transitions in Ca_1–xSr_x (x = 0.0625, 0.125, 0.25, 0.5, 0.75) solid solutions and their characteristics under different pressures have been investigated.