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Molecular Dynamics Simulations of the Variation of Structure and Energy in the Solidification of Liquid Cu
Wei Yunhe,Zhang Changqiao*,Ma Xiaolong,Zhang Guoyu,Hou Qi,Wang Hongchen,Sun Yuansheng
Author NameAffiliationE-mail
Wei Yunhe School of Chemistry and Chemical EngineeringShandong UniversityJinan 250061  
Zhang Changqiao* School of Chemistry and Chemical EngineeringShandong UniversityJinan 250061 zhangchqiao@sdu.edu.cn 
Ma Xiaolong Department of Chemical EngineeringShandong University of Science and TechnologyQingdao 266510  
Zhang Guoyu Jinan Railway SubstationJinan 250001  
Hou Qi Jinan Railway SubstationJinan 250001  
Wang Hongchen Jinan Railway SubstationJinan 250001  
Sun Yuansheng Jinan Railway SubstationJinan 250001  
Abstract:
During the hot-dip process of Cu on the surface of the steel,it involves the solidification from liquid to coating. The cooling rate has great influence on the microstructure and the performance. By means of constanttemperature,constant-pressure molecular dynamics simulation technique,the solidification process of the liquid model system made of 500 Cu particles has been studied with the period boundary condition. With the pairs analysis technology and the bond orientational order method,the difference of the structure and energy of the liquid Cu model system between different cooling velocities has been compared. The significant information of microcosmic structural transformation in the solidification process of liquid Cu system has been obtained. The calculation results show that the Finnis-Sinclair(FS)potential works very well in the solidification process of Cu. Cooling slowly the crystal copper layer can be obtained. Cooling quickly the amorphous copper layer can be obtained.
Key words:  Cu,Liquid metal,Molecular dynamics simulation,FS potential,Pair correlation function
FundProject:
热镀铜层冷凝过程的分子动力学模拟
魏云鹤,张长桥*,马小隆,张国裕,侯岐,王洪臣,孙远升
摘要:
采用常温、常压分子动力学模拟方法和FS(Finnis-Sinclair)势,研究了在周期性边界条件下由500个原子构成的液态Cu模型系统的凝固过程,考察了不同降温速率下Cu的凝固行为,得到了不同温度、不同冷却速率下Cu的双体分布函数;采用HA键型指数法统计了各种小原子团在不同温度下所占比例,采用键取向序分析了体系降温全过程的局域取向对称性,得到原子体系微观结构组态变化的重要信息;最后,利用能量分析的方法对体系微观结构的变化进行了说明,给出了液态Cu冷凝过程中微观结构转变的重要信息.
关键词:    液态金属  分子动力学模拟  Finnis-Sinclair势  键取向序
DOI:10.1088/1674-0068/17/4/443-448
分类号: