高温高压下液态Co微观结构的第一性原理研究

Research on First-principles Calculations of the Pressure-induce Structure of Liquid Cobalt at High Temperature

采用基于密度泛函理论的第一性原理,计算了压强对高温液态Co结构的影响.对径向分布函数、角分布函数和键对分布函数分析表明,在压强0～110GPa的范围内,随着压强的增大,液态Co的短程有序度的增强,完整二十面体和缺陷二十面体都有大幅度的增加.

First- principles molecular dynamics is used to study the microstructure of liquid cobalt over a wide range of pressures （from 0 to 110 GPa） and 4000 K. It is found that shows an increase in the short range order under high pressure. The results demonstrate that the icosahedron and defected icosahedron is substantially enhanced with increasing pressure in high temperature.