POLYMERIZATION IN LIQUID PHOSPHORUS - SIMULATION OF A PHASE-TRANSITION
POLYMERIZATION IN LIQUID PHOSPHORUS - SIMULATION OF A PHASE-TRANSITION
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DOI：
10.1103/physrevb.50.17047
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发表时间：
1994-12-15
影响因子：
3.7
通讯作者：
JONES, RO
中科院分区：
文献类型：
--
作者：
HOHL, D;JONES, RO
我们已经进行了模拟的液相磷分子动力学密度泛函方法。从一个系统的26 P 4四面体在一个简单的立方晶胞的恒定体积，我们确定径向，角，和缺陷分布函数的分子液体和聚合物高温液体红P.比较现有的实验数据和早期的计算表明，非晶和液体聚合物相的结构是非常相似的。分子磷的聚合是一个复杂的过程，可以被看作是一个缺陷诱导的链式反应，其中升高的温度和四聚体的环境起着决定性的作用。
We have performed simulations of liquid phases of phosphorus using the molecular-dynamics–density-functional method. Starting from a system of 26 P 4 tetrahedra in a simple cubic unit cell of constant volume, we determine radial, angular, and defect distribution functions for the molecular liquid and for polymeric high temperature liquid red P. Comparison with available experimental data and earlier calculations shows that the structures of the amorphous and liquid polymeric phases are very similar. The polymerization of molecular phosphorus is a complex process that may be viewed as a defect-induced chain reaction, in which the elevated temperature and the environment of the tetramers play decisive roles.