Molecular dynamics study of thermal properties of noble metals
Molecular dynamics study of thermal properties of noble metals
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DOI：
10.1016/j.commatsci.2004.03.020
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发表时间：
2004-11
影响因子：
3.3
通讯作者：
E. Ahmed;J. Akhter;M. Ahmad
中科院分区：
文献类型：
--
作者：
E. Ahmed;J. Akhter;M. Ahmad
用分子动力学模拟方法研究了银和金的热性质。采用基于嵌入原子方法(EAM)的半经验势计算了这两种金属的晶格参数、单原子能量、均方位移和径向分布函数。由计算参数推导出比热、线膨胀热系数和熔融温度等热物性参数。计算结果与实验结果吻合较好。
Molecular dynamics simulations have been applied to investigate thermal properties of Ag and Au. Semi-empirical potentials, based on the embedded atom method (EAM) have been employed to calculate lattice parameter, energy per atom, mean square displacements and radial distribution function for the two metals. Thermal properties like specific heat, thermal coefficient of linear expansion and melting temperature are deduced from the calculated parameters. Results are found to compare well with the experimental results.