CaSiO_3钙钛矿弹性性质的第一性原理计算(英文)

Elastic properties of CaSiO_3 perovskite from first-principles calculations

利用基于密度泛函理论的平面波赝势方法的第一性原理计算,研究了高温高压下CaSiO_3钙钛矿的弹性性质。研究表明:高压下CaSiO_3钙钛矿的绝热弹性模量与最新的实验和理论结果吻合得很好,弹性各向异性开始随着压强的增加快速下降;随着压强的逐渐增大,在高压下下降逐渐变得平缓。

The elastic properties of CaSiO3 perovskite were investigated at high pressures and temperatures using the plane wave pseudopotential method, based on the density functional theory. The athermal elastic moduli of CaSiO3 perovskite were calculated as a function of pressure up to 200 GPa. The calculated results agreed with available experimental data at high pressures and were compared with other pseudopotential predictions over the pressure regime studied. It was also found that the elastic anisotropy initially dropped rapidly with the increase of pressure, and then decreased more slowly at higher pressures.