钯的熔化结晶及玻璃转化的分子动力学模拟

A Molecular Dynamics Model of Melting,Crystallization and Glass Transition in Pd

用分子动力学方法模拟等温一等压系综（ＮＰＴ）下金属Ｐｄ的一级相变和非晶态转变的整个过程。原子间相互作用采用ＥＡＭ框架下的有效配对势，计算结果表明：ＥＡＭ框架下的有效配对势能较好地处理Ｐｄ系统的一级相变和玻璃转化过程。

A detailed study of melting,crystallization and glass transition processes of Pd atom system has been done by the effective pair potential which was obtained from the embedded-atom method in Isothermal-Isobaric ensemble using computer simulation of a molecular dynamics model.The simulation results showed that the effective pair potential was suitable for both processes of the first grade transition and the glass transition in Pd atom system.