高温及高压下液体镓的结构——第一性原理分子动力学方法研究

STRUCTURAL PROPERTIES OF LIQUID GALLIUM AT HIGH TEMPERATURE AND HIGH PRESSURE-----AN ab initio MOLECULAR DYNAMICS STUDY

采用第一性原理分子动力学方法研究了高温下正常密度和高密度液体镓的结构和性质。结果与有关实验事实相符合,发现液体镓中仍残留着共价键相结合的镓分子,随着密度的增加,结构因子主峰右边逐渐发展成为一肩膀。并从能量角度讨论了液体镓结构因子中出现肩膀的物理原因。

By using the ab initio molecular dynamics method, we have studied the struc-tural properties of liquid gallium at high temperature and high density. The obta-ined results are in agreement with experimental data, and we found the coexistence of metallic and covalent characters in liquid gallium. We have also discussed the shoulder in the structure factor from the energy point of view.