Ab initio molecular dynamics simulations of local structure of supercooled Ni

被引：100

作者：

Jakse, N

Pasturel, A

机构：

[1] Univ Metz 1, Lab Theorie Mat Condensee, F-57078 Metz 3, France

[2] CNRS, Lab Phys & Modelisat Milieux Condenses, F-38042 Grenoble 09, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 120卷 / 13期

关键词：

D O I：

10.1063/1.1651054

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report results of first-principles molecular dynamics simulations for stable and undercooled nickel liquids. The calculated structure factors as a function of temperature are discussed with respect to recent experimental measurements. In addition, structural analysis using bonding orientational order and three-dimensional pair analysis techniques have been performed in detail and the effect of undercooling on the microstructure has been analyzed. More particularly, we show the importance of fivefold symmetry local structures. (C) 2004 American Institute of Physics.

引用

页码：6124 / 6127

页数：4

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