CAJ | 학술논문

利用平面波密度泛函理论研究了盐石结构MgO的状态方程,所得到的结果与实验值和其他作者的计算值符合很好.同时,还研究了热膨胀系数随温度和压强的变化关系.结果显示:在高压下,温度对盐石结构MgO热膨胀系数的影响很小.
이용평면파밀도범함이론연구료염석결구MgO적상태방정,소득도적결과여실험치화기타작자적계산치부합흔호.동시,환연구료열팽창계수수온도화압강적변화관계.결과현시:재고압하,온도대염석결구MgO열팽창계수적영향흔소.
The equations of state (EOS) of the rocksalt (RS) structure MgO are investigated by ab initio plane-wave pseudopotential density functional theory method. The obtained results are consistent with the experimental data and those calculated by others. The variation of the thermal expansion α with temperature and pressure is also investigated, which shows the temperature has hardly effect on the thermal expansion α of RS structure MgO at higher pressure.