Molecular-dynamics study of the dynamic properties of fee transition and simple metals in the liquid phase using the second-moment approximation to the tight-binding method

被引:51
作者
Alemany, MMG [1 ]
Diéguez, O [1 ]
Rey, C [1 ]
Gallego, LJ [1 ]
机构
[1] Univ Santiago Compostela, Fac Fis, Dept Fis Mat Condensada, E-15706 Santiago, Spain
来源
PHYSICAL REVIEW B | 1999年 / 60卷 / 13期
关键词
D O I
10.1103/PhysRevB.60.9208
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Using a semiempirical many-body potential based on the second-moment approximation to the tight-binding method, we performed molecular-dynamics simulations to compute the diffusion constants and shear viscosities of the fee transition metals Ni, Pd, Pt, Cu, Ag, and Au and the simple fee metals Al and Pb in the Liquid phase; in the case of Ni and Pb, we also computed the dynamic structure factors. Comparison of the molecular-dynamics results with available experimental data shows that the tight-binding potentials give a reasonable description of the dynamic properties of the liquid metals considered, in spite of having been parametrized on the basis of solid-state data. [S0163-1829(99)09937-3].
引用
收藏
页码:9208 / 9211
页数:4
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