Fluctuation between icosahedral and body-centered-cube short-range orders in undercooled Zr liquid

被引：15

作者：

Wu, S. ^{[1
,2
]}

Fang, X. W. ^{[3
,4
,5
,6
]}

Wang, S. Y. ^{[1
,2
,3
,4
]}

Wang, C. Z. ^{[3
,4
]}

Yao, Y. X. ^{[3
,4
]}

Ho, K. M. ^{[3
,4
]}

Ding, Z. J. ^{[5
,6
]}

Chen, L. Y. ^{[1
,2
]}

机构：

[1] Fudan Univ, Minist Educ, Key Lab Micro & Nanophoton Struct, Shanghai 200433, Peoples R China

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

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

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

[5] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

[6] Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China

来源：

JOURNAL OF APPLIED PHYSICS | 2011年 / 110卷 / 10期

基金：

中国国家自然科学基金;

关键词：

INITIO MOLECULAR-DYNAMICS; AUGMENTED-WAVE METHOD; METALS;

D O I：

10.1063/1.3662189

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Ab initio molecular dynamics simulations are performed to study the liquid and undercooled liquid of zirconium. Local structure orders in the liquid at temperatures from 2500 K down to 1830 K are analyzed by using the recently developed cluster alignment method. Our study clearly shows the presence of body-centered-cube (BCC) short-range order in the undercooled liquid in addition to icosahedral order. A strong fluctuation and competition between the short-range icosahedra and BCC orders in the undercooled liquid at 1830 K are also demonstrated from the cluster alignment scheme. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3662189]

引用

页数：6

共 27 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].