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Molecular Dynamics Simulation of Metal Cu  During Melting and Crystallizing Process
Wang Li, Bian Xiufang, Li Hui
State Education Department Key Laboratory ofLiquid Structure of Material andHeredity, Shandong University, Jinan 250061
Abstract:
By means of constant-temperature, constant-pressure molecular dynamics simulation tech-nique, the melting, process of the model system made of 864 Cu particles has been studied with the period boundary condition. The atoms interact via EAM potential function. In the heating process, the Cu system become the liquidat 1520K. The twodifferent coolingrateswere adopted inthesimulations, andthesystem became its crystalline state with the relatively slow cooling rate, while the glass transition of Cu systemwas performed withthe relativelyrapidcoolingrate. The changeof paircorrectionfunction, volumeof atom, in-ternal energy, and MSD were also studied with the heating and cooling process.
Key words:  Molecular dynamics simulation, EAM potential function, Heating process, Cooling process, Liquid metal
FundProject:山东省自然科学基金资助项目(Z99F01)
金属Cu熔化结晶过程的分子动力学模拟
王丽, 边秀房, 李辉
山东大学材料液态结构及遗传性教育部重点实验室, 济南 250061
摘要:
采用常温、常压分子动力学模拟技术,研究了在周期性边界条件下,由864个Cu原子构成的模型系统的熔化、结晶过程。原子间相互作用势采用EAM势。模拟结果表明:在连续升温过程中,金属Cu在1520K熔化;以不同的冷速进行冷却,在较慢冷却条件下,液态Cu在1010K结晶;当冷速较快时,液态Cu形成非晶态。分析了升降温过程中熔体偶分布函数、原子体积、能量、MSD随温度的变化特征。
关键词:  分子动力学模拟  EAM作用势  熔化过程  结晶过程  液态金属
DOI:10.1088/1674-0068/13/5/544-550
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