计算物理 ›› 2001, Vol. 18 ›› Issue (4): 356-359.
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管立, 吴爱玲, 张晓茹
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GUAN Li, WU Ai-ling, ZHANG Xiao-ru
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摘要: 采用反映原子多体相互作用的FS势模型,通过分子动力学方法研究了贵金属Au、Ag在温度2000~300 K之间的冷却过程,考察其结构变化特点,给出了冷却过程微观结构转变的重要信息.
关键词: FS多体势, 液态金属, 分子动力学模拟, 结晶
Abstract: Based on many body potential model,the crystallizing processes of Au and Ag are investigated by means of molecular dynamics simulation technique.The pairs analysis method is applied to compare the difference of the local symmetry of molecular cluster between both atoms.In the process of crystallization, the rebuild of the local cluster and the transformation of pairs is found to be from 1661、1441 to 1421、1422.The other important information given is about the microstructure of Au,Ag.
Key words: F-SN-body potential, liquid metal, molecular dynamics simulation, crystallization
中图分类号:
O469
管立, 吴爱玲, 张晓茹. 液态Au和Ag冷却过程的分子动力学模拟[J]. 计算物理, 2001, 18(4): 356-359.
GUAN Li, WU Ai-ling, ZHANG Xiao-ru. MOLECULAR DYNAMICS SIMULATIONS OF THE CRYSTALLIZATION OF LIQUID Au AND Ag[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2001, 18(4): 356-359.
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