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Spatial inhomogeneity of point defect properties in refractory multi principal element alloy with short range order: A first principles study

文献类型：期刊论文

作者Shi, Tan; Lyu, Sixin; Su, Zhengxiong; Wang YP(汪运鹏); Qiu, Xi3; Sun, Dan3; Xin, Yong3; Li, Wenjie4; Cao, Jiang2; Peng, Qing1
刊名JOURNAL OF APPLIED PHYSICS
出版日期2023-02-21
卷号133期号:7页码:75103
ISSN号0021-8979
DOI10.1063/5.0128657
英文摘要Short range order can be developed in multi principal element alloys and influences the point defect behavior due to the large variation of the local chemical environment. The effect of short range order on vacancy and interstitial formation energy and migration behavior was studied in body centered cubic multi principal element alloy NbZrTi by first principles calculations. Two short range order structures created by density functional theory and Monte Carlo method at 500 and 800 K were compared with the structure of random solid solution. Both vacancy and interstitial formation energies increase with the degree of short range order. Point defect formation energies tend to be higher in regions enriched in Nb and lower in regions enriched in Zr and Ti. Both vacancies and interstitials prefer to migrate toward Zr,Ti rich regions and away from Nb rich regions, suggesting that Zr,Ti rich regions can potentially act as recombination centers for point defect annihilation. Compared to an ideal random solid solution, the short range order increases the spatial inhomogeneity of point defect energy landscape. Tuning the degree of short range order by different processing techniques can be a viable strategy to optimize the point defect behavior to achieve enhanced radiation resistance in multi principal element alloys.
分类号二类
WOS研究方向Physics, Applied
语种英语
WOS记录号WOS:000936064700003
资助机构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] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences [E1Z1011001]
其他责任者Lu, CY (corresponding author), Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China. ; Lu, CY (corresponding author), Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian, Peoples R China.
源URL[http://dspace.imech.ac.cn/handle/311007/91809]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.Nanjing Univ Sci & Technol, Sch Elect & Opt Engn, Nanjing 210094, Peoples R China
2.Nucl Power Inst China, Sci & Technol Reactor Syst Design Technol Lab, Chengdu 610213, Peoples R China
3.Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China
4.Nucl Power Inst China, Chengdu 610213, Peoples R China
5.Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian, Peoples R China
6.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, Tan,Lyu, Sixin,Su, Zhengxiong,et al. Spatial inhomogeneity of point defect properties in refractory multi principal element alloy with short range order: A first principles study[J]. JOURNAL OF APPLIED PHYSICS,2023,133(7):75103.
APA Shi, Tan.,Lyu, Sixin.,Su, Zhengxiong.,汪运鹏.,Qiu, Xi.,...&Wang, Yunpeng.(2023).Spatial inhomogeneity of point defect properties in refractory multi principal element alloy with short range order: A first principles study.JOURNAL OF APPLIED PHYSICS,133(7),75103.
MLA Shi, Tan,et al."Spatial inhomogeneity of point defect properties in refractory multi principal element alloy with short range order: A first principles study".JOURNAL OF APPLIED PHYSICS 133.7(2023):75103.

入库方式： OAI收割

来源：力学研究所

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