Evolution of local atomic structure during solidification of U116Nb12 liquid: An ab initio molecular dynamics study

doi:10.1016/j.jallcom.2019.02.013

IMR OpenIR

	Evolution of local atomic structure during solidification of U116Nb12 liquid: An ab initio molecular dynamics study
	Shi, Yongpeng 1,2; Liu, Mingfeng 1,2; Chen, Yun 1; Wang, Xin 3; Mo, Wenlin 3; Li, Dianzhong 1; Fa, Tao 3; Bai, Bin 3; Wang, Xiaolin 3; Chen, Xing-Qiu 1
通讯作者	Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2019-05-30
发表期刊	JOURNAL OF ALLOYS AND COMPOUNDS
ISSN	0925-8388
卷号	787 页码:267-275
摘要	By 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.
关键词	U116Nb12 alloy Structural evolution Solidification Ab initio molecular dynamics
资助者	Science Challenging Project ; National Natural Science Foundation of China
DOI	10.1016/j.jallcom.2019.02.013
收录类别	SCI
语种	英语
资助项目	Science Challenging Project[TZ2016004] ; National Natural Science Foundation of China[51474202] ; National Natural Science Foundation of China[51701193]
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000462592500031
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：12[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/132459
专题	中国科学院金属研究所
通讯作者	Chen, Xing-Qiu
作者单位	1.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China 3.China Acad Engn Phys, Inst Mat, Jiangyou 621907, Sichuan, Peoples R China
推荐引用方式 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.