| Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties | |
| Yang, Chengzhi; Wu, Bin; Deng, Wenmin; Li, Shuzhen; Jin, Jianfeng; Peng Q(彭庆) | |
| Corresponding Author | Wu, Bin([email protected]) ; Peng, Qing([email protected]) |
| Source Publication | CRYSTALS
 |
| 2023-09-01 | |
| Volume | 13Issue:9Pages:19 |
| Abstract | 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. |
| Keyword | beryllium molecular dynamics simulation MEAM Finnis-Sinclair and Tersoff potentials |
| DOI | 10.3390/cryst13091330 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:001073353200001 |
| WOS Keyword | EMBEDDED-ATOM POTENTIALS ; TRANSITION ; BCC |
| WOS Research Area | Crystallography ; Materials Science |
| WOS Subject | Crystallography ; Materials Science, Multidisciplinary |
| Funding Project | National Natural Science Foundation of China[12272378] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001] |
| Funding Organization | National Natural Science Foundation of China ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences |
| Classification | 二类 |
| Ranking | 1 |
| Contributor | Wu, Bin ; Peng, Qing |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/93097 |
| Collection | 非线性力学国家重点实验室 |
| Recommended Citation 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.Rp_Au:Wu, Bin, Peng, Qing |
| APA | Yang, Chengzhi,Wu, Bin,Deng, Wenmin,Li, Shuzhen,Jin, Jianfeng,&彭庆.(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. |
| Files in This Item: | Download All | |||||
| File Name/Size | DocType | Version | Access | License | ||
| Jp2023A107.pdf（9145KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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