Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5

doi:10.1016/j.jmst.2022.11.008

IMECH-IR > 非线性力学国家重点实验室

	Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5
	Shi, Tan ; Qiu, Xi ; Zhou, Yundi ; Lyu, Sixin ; Li, Jing ; Sun, Dan ; 彭庆, Qing ; Xin, Yong ; Lu, Chenyang
发表期刊	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
	2023-05
卷号	146 页码:61-71
ISSN	1005-0302
摘要	The stability of small vacancy clusters including divacancy, trivacancy and tetravacancy has been stud-ied in body-centered cubic high-entropy alloy Nb0.75ZrTiV0.5 in structures of random solid solution and short-range order by first-principles calculations and molecular dynamics simulations. Different from con-ventional body-centered cubic metals, the tightly bound configurations have a lower structural stability and are not preferred energetically in the studied high-entropy alloy. Instability of vacancy configurations leads to vacancy-atom exchanges that favor less compact configurations. The formation energy of small vacancy clusters is much smaller than its constituent elements of Nb and V due to the large structural adjustment induced by severe local lattice distortion. The difference in local lattice distortion and elemen-tal arrangement in the vacancy neighborhood leads to significant site-to-site variation in vacancy cluster energy and configuration. The formation energy has a strong correlation with the local energy state of the vacancy configuration and the extent of structural relaxation. Compared to random solid solution, the structure of short-range order has a higher stability for the most compact cluster configurations and tends to have higher vacancy cluster formation energy. According to classical molecular dynamics simu-lations of cluster diffusion at high temperature, the studied high-entropy alloy has a higher probability of cluster dissociation compared to Nb and V. The unconventional energetics of small vacancy clusters is expected to have a profound impact on their generation, diffusion, dissociation, coalescence, as well as the defect microstructure evolution during irradiation.(c) 2022 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
关键词	Refractory high-entropy alloys Small vacancy clusters First-principles calculations Defect energetics Radiation defect evolution
DOI	10.1016/j.jmst.2022.11.008
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000961082700001
项目资助者	National Key Research and Development Program of China [2019YFA0209900] ; National Natural Science Foundation of China [12075179, 12105219] ; China Postdoctoral Science Foundation [2021M702583] ; Innovative Scientific Program of China National Nuclear Corporation ; Innovation Program of Nuclear Power Institute of China [KJCX-2022-1-04] ; Chinese Academy of Sciences [E1Z1011001]
论文分区	一类
力学所作者排名	3+
RpAuthor	Xin, Y ; Lu, CY
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/92255
专题	非线性力学国家重点实验室
作者单位	1.(Shi Tan, Zhou Yundi, Lyu Sixin, Li Jing, Xin Yong, Lu Chenyang) Xi An Jiao Tong Univ Sch Nucl Sci & Technol Xian 710049 Peoples R China 2.(Qiu Xi, Sun Dan, Xin Yong, Lu Chenyang) Nucl Power Inst China Chengdu 610213 Peoples R China 3.(Peng Qing) Chinese Acad Sci Inst Mech State Key Lab Nonlinear Mech Beijing 100190 Peoples R China 4.(Peng Qing) Univ Chinese Acad Sci Sch Engn Sci Beijing 100049 Peoples R China 5.(Lu Chenyang) Xi An Jiao Tong Univ State Key Lab Multiphase Flow Power Engn Xian 710049 Peoples R China
推荐引用方式 GB/T 7714	Shi, Tan,Qiu, Xi,Zhou, Yundi,et al. Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2023,146:61-71.
APA	Shi, Tan.,Qiu, Xi.,Zhou, Yundi.,Lyu, Sixin.,Li, Jing.,...&Lu, Chenyang.(2023).Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,146,61-71.
MLA	Shi, Tan,et al."Unconventional energetics of small vacancy clusters in BCC high-entropy alloy Nb0.75ZrTiV0.5".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 146(2023):61-71.

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