分子动力学模拟锐钛矿的压缩行为(英文)

Molecular Dynamics Simulations on Compression Behavior of Anatase

作者利用壳层模型分子动力学对锐钛矿在室温下的压缩行为进行了研究.基于常压下的状态方程作者得到了锐钛矿的晶格常数、弹性常量和体变模量.与此同时作者还研究了晶格常数a和c,以及原胞体积和压强的关系.其计算结果和已有的实验结果符合得较好.

The compression behavior of the anatase is studied using a molecular dynamics method （MD） with the shell model at room-temperature. Based on the equation of states at zero pressure, the lattice parameters, elastic constants and bulk modulus of anatase are obtained. The dependence of the lattice parameters a and c, and the unit cell volume V on the applied pressure is presented. Calculations show that the method introduced here can reproduce the experimental results with a reasonable accuracy.