第一性原理计算研究LiCoPO4和LiMnPO4的高压结构和状态方程

Investigations of High-pressure Structures and Equations of State of LiCoPO4 and LiMnPO4 Using First-principle Calculations

用第一性原理计算了LiCoPO4和LiMnPO4至100 GPa的高压结构和状态方程.理论计算结果未发现相变.理论计算得到LiCoPO4和LiMnPO4的零压体弹模量分别为108 GPa和110 GPa.此外,LiCoPO4的Co-O键长和Li-O键长分别比LiMnPO4的Mn-O键长和Li-O键长在高压下更难于压缩.

Investigations of high-pressure structures and equations of state of LiCoPO4 and LiMnPO4 to 100 GPa had been performed using first-principle calculations.No phase transitions had been found.The derived bulk modulus of LiCoPO4 and LiMnPO4 was 108 GPa and 110 GPa,respectively.In addition,the Co-O bond lengths and Li-O bond lengths of LiCoPO4 were more difficult to be compressed than those of LiMnPO4 under high pressure.