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。 The structure and properties of normal and high-density liquid gallium at high temperature were studied by the first-principles molecular dynamics method. The results are in good agreement with the experimental facts. It is found that gallium molecules with covalent bonds remain in the liquid gallium. With the increase of density, the right side of the main peak of structural factors gradually develops into a shoulder. And from the energy point of view, the physical reason for the appearance of shoulders in the liquid gallium structure factor is discussed.