Ab initio Molecular Dynamics Study of Local Atomic Structure Evolution of U-Zr Alloy Melts upon Solidification

doi:10.1007/s40195-023-01559-y

IMR OpenIR

	Ab initio Molecular Dynamics Study of Local Atomic Structure Evolution of U-Zr Alloy Melts upon Solidification
	Liu, Mingfeng 1,2; Wang, Jiantao 1,2; Shi, Yongpeng 1; Zhu, Heyu 1,2; Sun, Yan 1; Liu, Peitao 1; Chen, Xing-Qiu 1
通讯作者	Liu, Peitao(ptliu@imr.ac.cn) ; Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn)
	2023-05-08
发表期刊	ACTA METALLURGICA SINICA-ENGLISH LETTERS
ISSN	1006-7191
页码	10
摘要	We study the local atomic structure evolution of UZr and UZr2 alloy melts upon solidification through ab initio molecular dynamics simulations. This is achieved by analyzing in detail the temperature dependence of structure factors, pair correlation functions, the bond angle distributions, Honeycutt-Anderson index and Voronoi tessellation analysis as well as local bond orientation order parameters. We observe that as the temperature decreases the pair correlation functions and structure factors become more structured with clear distinctions at the liquid-solid phase transition temperature. The Honeycutt-Anderson indices and Voronoi tessellation analysis indicate that the liquid phase is predominantly comprised of the icosahedra-like local structures, whose fraction increases with decreasing temperature up to the transition temperature and then abruptly drops at the transition temperature, whereas the bcc- like local atomic structures dominate during the solidification process. Furthermore, the bond orientation order analyses with (w) over bar (6)- (q) over bar (6) correlation map and bond angle distribution imply that the local structures mainly consist of the bcc-type during the solidification below the transition temperature. All the analyses are consistent with each other, showing a first-order liquid to solid phase transition for both UZr and -UZr2 solid solutions, which only differ in different predicted transition temperatures. This work provides a comprehensive insight into the detailed local structure evolution during the solidification of the U-Zr alloy melts at the atomic level. Similar strategies used here can be extended to studying the liquid-solid phase transition in other alloy systems.
关键词	Local atomic structure Molecular dynamics Solidification U-Zr alloy melts
资助者	National Science Fund for Distinguished Young Scholars ; Rare and Precious Metals Material Genetic Engineering Project of Yunnan Province ; National Natural Science Foundation of China
DOI	10.1007/s40195-023-01559-y
收录类别	SCI
语种	英语
资助项目	National Science Fund for Distinguished Young Scholars[51725103] ; Rare and Precious Metals Material Genetic Engineering Project of Yunnan Province[202002AB080001-1] ; National Natural Science Foundation of China[52188101]
WOS研究方向	Metallurgy & Metallurgical Engineering
WOS类目	Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000983520900001
出版者	CHINESE ACAD SCIENCES, INST METAL RESEARCH
引用统计	被引频次：1[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/321006/178280
专题	中国科学院金属研究所
通讯作者	Liu, Peitao; Chen, Xing-Qiu
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Liu, Mingfeng,Wang, Jiantao,Shi, Yongpeng,et al. Ab initio Molecular Dynamics Study of Local Atomic Structure Evolution of U-Zr Alloy Melts upon Solidification[J]. ACTA METALLURGICA SINICA-ENGLISH LETTERS,2023:10.
APA	Liu, Mingfeng.,Wang, Jiantao.,Shi, Yongpeng.,Zhu, Heyu.,Sun, Yan.,...&Chen, Xing-Qiu.(2023).Ab initio Molecular Dynamics Study of Local Atomic Structure Evolution of U-Zr Alloy Melts upon Solidification.ACTA METALLURGICA SINICA-ENGLISH LETTERS,10.
MLA	Liu, Mingfeng,et al."Ab initio Molecular Dynamics Study of Local Atomic Structure Evolution of U-Zr Alloy Melts upon Solidification".ACTA METALLURGICA SINICA-ENGLISH LETTERS (2023):10.