Atomic structure evolution during solidification of liquid niobium from ab initio molecular dynamics simulations

被引：19

作者：

Debela, T. T. ^{[1
,2
]}

Wang, X. D. ^{[1
,2
]}

Cao, Q. P. ^{[1
,2
]}

Zhang, D. X. ^{[3
]}

Wang, S. Y. ^{[4
,5
]}

Wang, C. Z. ^{[1
,2
,6
,7
]}

Jiang, J. Z. ^{[1
,2
]}

机构：

[1] Zhejiang Univ, Int Ctr New Struct Mat ICNSM, Lab New Struct Mat, State Key Lab Silicon Mat, Hangzhou 310027, Zhejiang, Peoples R China

[2] Zhejiang Univ, Dept Mat Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China

[3] Zhejiang Univ, State Key Lab Modern Opt Instrumentat, Hangzhou 310027, Zhejiang, Peoples R China

[4] Fudan Univ, Shanghai Ultra Precis Opt Mfg Engn Ctr, Shanghai 200433, Peoples R China

[5] Fudan Univ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R China

[6] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA

[7] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2014年 / 26卷 / 05期

基金：

中国国家自然科学基金;

关键词：

ab initio simulations; liquid niobium; solidification; atomic structure; BULK METALLIC GLASSES; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MECHANICAL-PROPERTIES; THERMOPHYSICAL PROPERTIES; TRANSITION-METALS; REFRACTORY-METALS; AMORPHOUS-ALLOYS; HIGH-TEMPERATURE; NB ADDITION;

D O I：

10.1088/0953-8984/26/5/055004

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Atomic structure transitions of liquid niobium during solidification, at different temperatures from 3200 to 1500 K, were studied by using ab initio molecular dynamics simulations. The local atomic structure variations with temperature are investigated by using the pair-correlation function, the structure factor, the bond-angle distribution function, the Honeycutt-Anderson index, Voronoi tessellation and the cluster alignment methods. Our results clearly show that, upon quenching, the icosahedral short-range order dominates in the stable liquid and supercooled liquid states before the system transforms to crystalline body-center cubic phase at a temperature of about 1830 K.

引用

页数：8

共 52 条

[31] NORM-CONSERVING AND ULTRASOFT PSEUDOPOTENTIALS FOR FIRST-ROW AND TRANSITION-ELEMENTS [J].