Polymeric liquid of phosphorus at high pressure: First-principles molecular-dynamics simulations
Polymeric liquid of phosphorus at high pressure: First-principles molecular-dynamics simulations
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高压磷聚合液体：第一原理分子动力学模拟
DOI：
10.1103/physrevb.66.054204
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发表时间：
2002
影响因子：
3.7
通讯作者：
T. Morishita
中科院分区：
文献类型：
--
作者：
T. Morishita
采用恒压第一性原理分子动力学方法研究了高压下液态磷聚合相的结构和电子性质。结果发现，在1 GPa附近，原子由p电子通过共价键连接，并伴随着Peierls畸变，如在液体砷中。这种液体结构反映了局部原子构型中结晶磷的菱面体（A7）结构。进一步压缩增加了第一最近邻的数量，并减少了Peierls失真。认为液相Peierls畸变的减小与晶相A7结构向简单立方结构的转变密切相关。在25GPa附近及以上的液态磷的特性与液态锑和铋的特性相似。
Constant-pressure first-principles molecular-dynamics simulations were carried out to study structural and electronic properties of the polymeric phase of liquid phosphorus at high pressures. It is found that, around 1 GPa, atoms are connected by covalent bonds by p electrons and accompany a Peierls distortion as in liquid arsenic. This liquid structure reflects the rhombohedral (A7) structure of crystalline phosphorus in local atomic configurations. Further compression increases the number of the first nearest neighbors and reduces the Peierls distortion. It is considered that the reduction of the Peierls distortion in the liquid phase is closely related to the transition from the A7 to simple cubic structures in crystalline phases. The characteristics of liquid phosphorus around 25 GPa and over are similar to those of liquid antimony and bismuth.