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Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties

文献类型：期刊论文

作者Yang, Chengzhi6; Wu, Bin5; Deng, Wenmin6; Li, Shuzhen6; Jin, Jianfeng4; Peng, Qing1,2,3
刊名CRYSTALS
出版日期2023-09-01
卷号13期号:9页码:19
关键词beryllium molecular dynamics simulation MEAM Finnis-Sinclair and Tersoff potentials
DOI10.3390/cryst13091330
通讯作者Wu, Bin(bwu6@bnu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn)
英文摘要Beryllium finds widespread applications in nuclear energy, where it is required to service under extreme conditions, including high-dose and high-dose rate radiation with constant bombardments of energetic particles leading to various kinds of defects. Though it is generally known that defects give rise to mechanical degradation, the quantitative relationship between the microstructure and the corresponding mechanical properties remains elusive. Here we have investigated the mechanical properties of imperfect hexagonal close-packed (HCP) beryllium via means of molecular dynamics simulations. We have examined the beryllium crystals with void, a common defect under in-service conditions. We have assessed three types of potentials, including MEAM, Finnis-Sinclair, and Tersoff. The volumetric change with pressure based on MEAM and Tersoff and the volumetric change with temperature based on MEAM are consistent with the experiment. Through cross-comparison on the results from performing hydrostatic compression, heating, and uniaxial tension, the MEAM type potential is found to deliver the most reasonable predictions on the targeted properties. Our atomistic insights might be helpful in atomistic modeling and materials design of beryllium for nuclear energy.
WOS关键词EMBEDDED-ATOM POTENTIALS ; TRANSITION ; BCC
资助项目National Natural Science Foundation of China[12272378] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001]
WOS研究方向Crystallography ; Materials Science
语种英语
WOS记录号WOS:001073353200001
资助机构National Natural Science Foundation of China ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences
源URL[http://dspace.imech.ac.cn/handle/311007/93096]  
专题力学研究所_非线性力学国家重点实验室
通讯作者Wu, Bin; Peng, Qing
作者单位1.King Fahd Univ Petr & Minerals, Phys Dept, Dhahran 31261, Saudi Arabia
2.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
4.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China
5.Beijing Normal Univ, Coll Nucl Sci & Technol, Beijing 100875, Peoples R China
6.Beijing Normal Univ, Dept Phys, Beijing 100875, Peoples R China
推荐引用方式
GB/T 7714		 Yang, Chengzhi,Wu, Bin,Deng, Wenmin,et al. Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties[J]. CRYSTALS,2023,13(9):19.
APA Yang, Chengzhi,Wu, Bin,Deng, Wenmin,Li, Shuzhen,Jin, Jianfeng,&Peng, Qing.(2023).Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties.CRYSTALS,13(9),19.
MLA Yang, Chengzhi,et al."Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties".CRYSTALS 13.9(2023):19.

入库方式： OAI收割

来源：力学研究所

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