IMR OpenIR
Evolution of local atomic structure during solidification of U116Nb12 liquid: An ab initio molecular dynamics study
Shi, Yongpeng; Liu, Mingfeng; Chen, Yun; Wang, Xin; Mo, Wenlin; Li, Dianzhong; Fa, Tao; Bai, Bin; Wang, Xiaolin; Chen, Xing-Qiu
2019-05-30
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume787Pages:267-275
AbstractBy means of ab initio molecular dynamics (AIMD), the evolution of local atomic structures of the U116Nb12 liquid alloy during solidification from 2600 K to 600 K was systemically investigated in terms of the pair correlation function, structure factor, bond angle distribution, coordination number, the Honeycutt-Anderson (HA) and Voronoi index as well as diffusivity and viscosity. The distinctly linear dependence of the mean square displacements (MSDs) as a function of time indicates that the equilibrium configurations are derived from our AIMD simulations. The equations of the volumetric expansion, thermal diffusion and viscosity of the U116Nb12 liquid alloy are presented, respectively. The most abundant structures in the U116Nb12 liquid alloy are those having HA indices of 1551, 1541, 1431, 1441 and 1661. The Voronoi analysis reveals that the distributions of local atomic structures at high temperature are homogeneous, whereas Voronoi polyhedra trend to form <0,2,8,2>, <0,0,12,0>, <0,1,10,2>, <0,1,10,3>, <0,2,8,4>, <0,3,6,5> and <0,3,8,3> with the larger fraction at low temperature. The analysis of chemical short-range order and structural properties suggests that the icosahedra and bcc-type clusters play the dominant roles upon cooling and, the addition of Nb in the U116Nb12 liquid alloy is indeed beneficial to occurrence of the local atomic structural evolution. (C) 2019 Published by Elsevier B.V.
KeywordU116Nb12 alloy Structural evolution Solidification Ab initio molecular dynamics
Indexed BySCI
Language英语
WOS IDWOS:000462592500031
PublisherELSEVIER SCIENCE SA
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/81074
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
Shi, Yongpeng,Liu, Mingfeng,Chen, Yun,et al. Evolution of local atomic structure during solidification of U116Nb12 liquid: An ab initio molecular dynamics study[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2019,787:267-275.
APA Shi, Yongpeng.,Liu, Mingfeng.,Chen, Yun.,Wang, Xin.,Mo, Wenlin.,...&Chen, Xing-Qiu.(2019).Evolution of local atomic structure during solidification of U116Nb12 liquid: An ab initio molecular dynamics study.JOURNAL OF ALLOYS AND COMPOUNDS,787,267-275.
MLA Shi, Yongpeng,et al."Evolution of local atomic structure during solidification of U116Nb12 liquid: An ab initio molecular dynamics study".JOURNAL OF ALLOYS AND COMPOUNDS 787(2019):267-275.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Shi, Yongpeng]'s Articles
[Liu, Mingfeng]'s Articles
[Chen, Yun]'s Articles
Baidu academic
Similar articles in Baidu academic
[Shi, Yongpeng]'s Articles
[Liu, Mingfeng]'s Articles
[Chen, Yun]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Shi, Yongpeng]'s Articles
[Liu, Mingfeng]'s Articles
[Chen, Yun]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.