Structural and dynamical properties of the Cu46Zr54 alloy in crystalline, amorphous and liquid state: A molecular dynamic study

被引：5

作者：

Valencia-Balvin, Camilo ^{[1
,2
]}

Loyola, Claudia ^{[3
]}

Osorio-Guillen, Jorge ^{[2
]}

Gutierrez, Gonzalo ^{[3
]}

机构：

[1] ITM Inst Univ, Medellin 54959, Colombia

[2] Univ Antioquia, Inst Fis, Medellin 1226, Colombia

[3] Univ Chile, Fac Ciencias, Dept Fis, Santiago, Chile

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 24期

关键词：

Molecular dynamics; Metallic glasses; BULK METALLIC-GLASS; TRANSITION-METALS; CU; POTENTIALS; STABILITY;

D O I：

10.1016/j.physb.2010.09.047

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Molecular dynamics simulations for the crystal, amorphous and liquid Cu46Zr54 alloy were carried out on a system with up to 2000 particles, using a pairwise potential of the Rosato-Guillope-Legrand type. All simulations were done in the microcanonical ensemble, for a initial density of 5.76 g/cm(3), at different temperatures. A detailed analysis has been made by means of the pair-correlation function, coordination number, angle distribution, diffusion coefficient and vibrational density of states. We compared the main peaks of the amorphous phase with experimental data, obtaining a good agreement. The analysis of coordination number for the amorphous phase shows that the main building block of this phase are distorted icosahedron. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：4970 / 4977

页数：8

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