Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties

doi:10.3390/cryst13091330

IMECH-IR > 非线性力学国家重点实验室

	Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties
	Yang, Chengzhi; Wu, Bin; Deng, Wenmin; Li, Shuzhen; Jin, Jianfeng; Peng Q(彭庆)
通讯作者	Wu, Bin(bwu6@bnu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn)
发表期刊	CRYSTALS
	2023-09-01
卷号	13 期号:9 页码:19
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.
关键词	beryllium molecular dynamics simulation MEAM Finnis-Sinclair and Tersoff potentials
DOI	10.3390/cryst13091330
收录类别	SCI
语种	英语
WOS记录号	WOS:001073353200001
关键词[WOS]	EMBEDDED-ATOM POTENTIALS ; TRANSITION ; BCC
WOS研究方向	Crystallography ; Materials Science
WOS类目	Crystallography ; Materials Science, Multidisciplinary
资助项目	National Natural Science Foundation of China[12272378] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001]
项目资助者	National Natural Science Foundation of China ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences
论文分区	二类
力学所作者排名	1
RpAuthor	Wu, Bin ; Peng, Qing
引用统计
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/93097
专题	非线性力学国家重点实验室
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,&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.

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