| Distinct point defect behaviours in body-centered cubic medium-entropy alloy NbZrTi induced by severe lattice distortion | |
| Shi T1; Su ZX1; Li J1; Liu CG3; Yang JX1; He XF4; Yun D1; Peng Q(彭庆)5; Lu CY1,2 | |
| Corresponding Author | Peng, Qing([email protected]) ; Lu, Chenyang([email protected]) |
| Source Publication | ACTA MATERIALIA
 |
| 2022-05-01 | |
| Volume | 229Pages:14 |
| ISSN | 1359-6454 |
| Abstract | 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. |
| Keyword | Medium-entropy alloys Point defect properties First-principles calculations Ion irradiation Radiation resistance |
| DOI | 10.1016/j.actamat.2022.117806 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:000791232200006 |
| WOS Keyword | SOLID-SOLUTION ALLOYS ; STRUCTURAL-MATERIALS ; MICROSTRUCTURE ; SEGREGATION ; STABILITY ; FCC |
| WOS Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| Funding Project | 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] |
| Funding Organization | 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 |
| Classification | 一类 |
| Ranking | 1 |
| Contributor | Peng, Qing ; Lu, Chenyang |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/89355 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 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 |
| Recommended Citation 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.Rp_Au:Peng, Qing, Lu, Chenyang |
| 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. |
| Files in This Item: | Download All | |||||
| File Name/Size | DocType | Version | Access | License | ||
| Jp2022FA394_2022_Dis（3151KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment