中文摘要：

由执行 ab initio 分子的动力学模拟，我们调查了微观结构，在高温度和压力下面的液体磷(P) 的动态、电子的性质。在我们的模拟，计算协作数字(CN ) 随着密度不连续地变化，并且在液体 P 被压缩到 2.5 g/cm ³ 以后，似乎很快增加。在压缩下面，液体 P 证明从分子的液体的一阶的液体液体阶段转变与三维的网络结构有四面的 P ₄ 分子创作了到复杂聚合形式，由非金属伴随了到电子结构的金属转变。顺序参数 Q ₆ 和 Q ₄ 对液体 P 的微结构变化敏感。由精明的散开系数，我们由压缩显示出液体 P 的动态异例。在更低的温度，最大值作为密度的功能在散开系数存在；在更高的温度，异常行为被削弱。过量熵显示出象散开系数的一样的现象。由角度分发功能和尖有限三位字节关联功能的分析，我们能清楚地发现在液体 P 的聚合形式的 Peierls 失真被进一步的压缩减少。

英文摘要：

By performing ab initio molecular dynamics simulations, we have investigated the microstructure, dynamical and electronic properties of liquid phosphorus （P） under high temperature and pressure. In our simulations, the calculated coordination number （CN） changes discontinuously with density, and seems to increase rapidly after liquid P is compressed to 2.5 g/cm3. Under compression, liquid P shows the first-order liquid-liquid phase transition from the molecular liquid composed of the tetrahedral P4 molecules to complex polymeric form with three-dimensional network structure, accompanied by the nonmetal to metal transition of the electronic structure. The order parameters Q6 and Q4 are sensitive to the microstructural change of liquid P. By calculating diffusion coefficients, we show the dynamical anomaly of liquid P by compression. At lower temperatures, a maximum exists at the diffusion coefficients as a function of density; at higher temperatures, the anomalous behavior is weakened. The excess entropy shows the same phenomena as the diffusion coefficients. By analysis of the angle distribution functions and angular limited triplet correlation functions, we can clearly find that the Peierls distortion in polymeric form of liquid P is reduced by further compression.