A first-principles calculation investigation on phase transitions and mechanical properties of calcite under high pressure

Abstract

Calcite is not only one of the most component of limestone but also a significant rock-forming mineral, which plays a crucial roal in various geological processes. Most prior studies have primarily focused on the effects of ambient conditions on the physicochemical and mechanical characteristics of calcite. There is a need for a more comprehensive study on the phase transitions, as well as the changes in electronic structure and mechanical properties of calcite under high pressure through detailed first-principles calculations. In the present paper, the first-principles calculations were used to study the pressure-induced phase transition of calcite in the range of 0 ∼ 25 GPa. Moreover, the atomic structures, electronic, and mechanical properties of I, II, III(b), III, and IV phases of calcite under pressure were also comprehensively investigated. The micro-scale calculation results of calcite could present valuable theoretical guidance for the study on the geological research and practical engineering.