物理化学学报 >> 2003, Vol. 19 >> Issue (08): 681-685.doi: 10.3866/PKU.WHXB20030801

研究论文    下一篇

升温速率对金属铅的熔化和过热行为的影响

刘新;孟长功;刘长厚   

  1. 大连理工大学化学系, 1大连理工大学化工学院,大连 116024
  • 收稿日期:2002-12-18 修回日期:2003-02-27 发布日期:2003-08-15
  • 通讯作者: 孟长功 E-mail:cgmeng@dlut.edu.cn

Heating Rate Induced Melting and Superheating of Pb

Liu Xin;Meng Chang-Gong;Liu Chang-Hou   

  1. Department of Chemistry, Dalian University of Technology; School of Chemical Engineering, Dalian University of Technology, Dalian 116024
  • Received:2002-12-18 Revised:2003-02-27 Published:2003-08-15
  • Contact: Meng Chang-Gong E-mail:cgmeng@dlut.edu.cn

摘要: 采用分子动力学方法和QSC(quantum Sutton-Chen)力场研究了升温速率对金属铅的熔化和过热行为的影响.模拟中考虑了缺陷和表面对熔化和过热行为的作用.结果表明,升温速率对金属铅的熔化和过热行为影响很大,随着升温速率的升高,金属铅的熔点有所升高.快的升温速率会导致金属铅体系内部无序化程度增加,进而使体系能量增加,降低了熔化相变的能垒.升温速率导致的金属铅的过热极限大约为780 K.

关键词: 分子动力学模拟, 熔化, 过热, 金属铅

Abstract: Molecular dynamics simulations are employed to study heating rate induced superheating and melting behaviors of bulk Pb. Quantum Sutton-Chen many body potential is used for these simulations. The superheating and melting behavior are found to be strongly affected by the heating rate, the rapid the heating rate,the higher the melting temperature and there is an upper limit for the heating rate induce superheating. Stability study shows that heating rate induced randomization is the main reason to eliminate the energy barrier for phase transformation to occur. Not only Pb crystals but also Pb crystals with defects are studied. And the upper limit of heating rate induced superheating is determined to be around 780 K.

Key words: Molecular dynamics simulations, Melting, Superheating, Metal Pb