A New Molecular-Dynamics Approach for Fully Relaxed Crystals at Constant Pressure
LIU Gang, WANG En-ge, WANG Ding-sheng
Laboratory for Surface Physics, Institute of Physics & Certre for Condensed Matter Physics, Chinese Academy of Sciences, Beijing 100080
A New Molecular-Dynamics Approach for Fully Relaxed Crystals at Constant Pressure
LIU Gang;WANG En-ge;WANG Ding-sheng
Laboratory for Surface Physics, Institute of Physics & Certre for Condensed Matter Physics, Chinese Academy of Sciences, Beijing 100080
关键词 ：
62.20.-x ,
46.30.Cn ,
03.20.+i
Abstract ： A new molecular-dynamics method at constant pressure has been proposed. As 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 fully. Furthermore, the effect of pressure on the crystal structure is explicitly given in this approach. As an example, the evolution process of cobalt from a structure far from the final one to the ideal hexagonal close packing structure was given.
Key words ：
62.20.-x
46.30.Cn
03.20.+i
出版日期: 1997-10-01
引用本文:
LIU Gang;WANG En-ge;WANG Ding-sheng. A New Molecular-Dynamics Approach for Fully Relaxed Crystals at Constant Pressure[J]. 中国物理快报, 1997, 14(10): 764-767.
链接本文:
https://cpl.iphy.ac.cn/CN/
或
https://cpl.iphy.ac.cn/CN/Y1997/V14/I10/764
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1997, Vol. 14 
