Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion

doi:10.1016/j.actamat.2022.117806

IMECH-IR > 非线性力学国家重点实验室

	Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion
	Shi T 1; Su ZX 1; Li J 1; Liu CG 3; Yang JX 1; He XF 4; Yun D 1; Peng Q(彭庆)5; Lu CY 1,2
通讯作者	Peng, Qing(pengqing@imech.ac.cn) ; Lu, Chenyang(chenylu@xjtu.edu.cn)
发表期刊	ACTA MATERIALIA
	2022-05-01
卷号	229 页码:14
ISSN	1359-6454
摘要	The point defect properties of body-centered cubic medium-entropy alloy NbZrTi were studied by first-principles calculations. Due to severe lattice distortion, a significant portion of conventional vacancy and interstitial structures are unstable and require large structural relaxation, indicating an irregular energy landscape with large site-to-site variations. The average vacancy and interstitial formation energy are 0.95 eV +/- 0.34 eV and 1.92 eV +/- 0.39 eV, respectively, much lower than that of Nb (2.77 eV and 4.38 eV). The vacancy migration energy exhibits a wide distribution extending to 0 eV, resulting in preferential vacancy migration through low barrier sites. The interstitial diffusion is slower than that of pure Nb due to the reduction of long < 111 > diffusion induced by the site-to-site variations in stable interstitial orienta-tions. Ti atoms diffuse much faster than Nb and Zr atoms due to the preferential interstitial binding with Ti. The effect of atomic composition and short-range order on elemental and total interstitial diffusion was also investigated. The obtained first-principles results are important for the development of inter-atomic potentials for radiation damage studies. When irradiated with 3-MeV Fe ions at 675 & DEG;C to a peak dose of-100 dpa, NbZrTi reduced the void formation at high temperature compared to Nb owing to its higher equilibrium vacancy concentration and closer mobility between vacancies and interstitial atoms.& nbsp;(C) 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
关键词	Medium-entropy alloys Point defect properties First-principles calculations Ion irradiation Radiation resistance
DOI	10.1016/j.actamat.2022.117806
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000791232200006
关键词[WOS]	SOLID-SOLUTION ALLOYS ; STRUCTURAL-MATERIALS ; MICROSTRUCTURE ; SEGREGATION ; STABILITY ; FCC
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
资助项目	National Key Research and Development Program of China[2019YFA0209900] ; National Natural Science Foundation of China[12075179] ; National Natural Science Foundation of China[12105219] ; China Postdoctoral Science Foundation[2021M702583] ; Nuclear Material Technology Innovation Center Project[ICNM 2020 ZH05] ; Continuous Basic Scientific Research Project[WDJC-2019-10] ; Innovative Scientific Program of CNNC ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001]
项目资助者	National Key Research and Development Program of China ; National Natural Science Foundation of China ; China Postdoctoral Science Foundation ; Nuclear Material Technology Innovation Center Project ; Continuous Basic Scientific Research Project ; Innovative Scientific Program of CNNC ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences
论文分区	一类
力学所作者排名	1
RpAuthor	Peng, Qing ; Lu, Chenyang
引用统计	被引频次：44[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/311007/89355
专题	非线性力学国家重点实验室
作者单位	1.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China; 2.Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Peoples R China; 3.Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai 264005, Peoples R China; 4.China Inst Atom Energy, Beijing 102413, Peoples R China; 5.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Shi T,Su ZX,Li J,et al. Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion[J]. ACTA MATERIALIA,2022,229:14.
APA	Shi T.,Su ZX.,Li J.,Liu CG.,Yang JX.,...&Lu CY.(2022).Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion.ACTA MATERIALIA,229,14.
MLA	Shi T,et al."Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion".ACTA MATERIALIA 229(2022):14.

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