A New Molecular-Dynamics Approach for Fully Relaxed Crystals at Constant Pressure

作     者：LIU Gang WANG En-ge WANG Ding-sheng 刘刚;王恩哥;王鼎盛

作者机构：Laboratory for Surface PhysicsInstitute of Physics&Certre for Condensed Matter PhysicsChinese Academy of SciencesBeijing 100080 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：1997年第14卷第10期

页      面：764-767页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：Supported by the National Natural Science Foundation of China under Grant No.69525409 and by the Chinese Outstanding Young Investigator Foundation by the Chinese Academy of Sciences 

主　　题：crystal structure vectors 

摘      要：A new molecular-dynamics method at constant pressure has been *** the three edge vectors of a crystal cell as well as the position vectors of all particles are taken as independent variables,this method allows the crystal to relax ***,the effect of pressure on the crystal structure is explicitly given in this *** an example,the evolution process of cobalt from a structure far from the final one to the ideal hexagonal close packing structure was given.