Dynamic arrest and glass formation induced by self-aggregation of icosahedral clusters in Zr1-xCux alloys

被引：76

作者：

Hao, S. G. ^{[1
]}

Wang, C. Z. ^{[1
]}

Li, M. Z. ^{[1
,2
]}

Napolitano, R. E. ^{[1
,3
]}

Ho, K. M. ^{[1
]}

机构：

[1] Iowa State Univ, Ames Lab USDOE, Ames, IA 50011 USA

[2] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China

[3] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 06期

关键词：

AUGMENTED-WAVE METHOD; MOLECULAR-DYNAMICS; TRANSITION; MODELS;

D O I：

10.1103/PhysRevB.84.064203

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using ab initio molecular dynamics simulations, we find direct evidence that icosahedral clusters have a strong tendency to aggregate in Zr1-xCux liquids. Remarkably, the dynamic arrest effect is much more significant in aggregated icosahedral clusters than in nonaggregated ones by a factor of 2 or more. Simulations using a lattice model demonstrate that the dynamic arrest effect resulting from the aggregation of icosahedral clusters may be a fundamental characteristic of the glass transition. Our studies provide an atomistic structural mechanism for dynamic arrest and glass formation.

引用

页数：4

共 21 条

[1] Molecular dynamics studies of heterogeneous dynamics and dynamic crossover in supercooled atomic liquids [J].