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

doi:10.1016/j.actamat.2022.117806

CORC > 力学研究所 > 中国科学院力学研究所 > 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, Tan 5; Su, Zhengxiong 5; Li, Jing 5; Liu, Chenguang 3; Yang, Jinxue 5; He, Xinfu 2; Yun, Di 5; Peng, Qing 1; Lu, Chenyang 4,5
刊名	ACTA MATERIALIA
	2022-05-01
卷号	229 页码:14
关键词	Medium-entropy alloys Point defect properties First-principles calculations Ion irradiation Radiation resistance
ISSN号	1359-6454
DOI	10.1016/j.actamat.2022.117806
通讯作者	Peng, Qing(pengqing@imech.ac.cn) ; Lu, Chenyang(chenylu@xjtu.edu.cn)
英文摘要	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.
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]
WOS关键词	SOLID-SOLUTION ALLOYS ; STRUCTURAL-MATERIALS ; MICROSTRUCTURE ; SEGREGATION ; STABILITY ; FCC
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
WOS记录号	WOS:000791232200006
资助机构	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
内容类型	期刊论文
源URL	[http://dspace.imech.ac.cn/handle/311007/89354]
专题	力学研究所_非线性力学国家重点实验室
通讯作者	Peng, Qing; Lu, Chenyang
作者单位	1.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 2.China Inst Atom Energy, Beijing 102413, Peoples R China 3.Yantai Univ, Coll Nucl Equipment & Nucl Engn, Yantai 264005, Peoples R China 4.Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Peoples R China 5.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China
推荐引用方式 GB/T 7714	Shi, Tan,Su, Zhengxiong,Li, Jing,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, Tan.,Su, Zhengxiong.,Li, Jing.,Liu, Chenguang.,Yang, Jinxue.,...&Lu, Chenyang.(2022).Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion.ACTA MATERIALIA,229,14.
MLA	Shi, Tan,et al."Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion".ACTA MATERIALIA 229(2022):14.