原子模拟研究铍$〈11\bar{2}0〉$对称倾侧晶界的能量与结构特性

doi:10.11896/cldb.23110178

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Abstract Beryllium (Be) has many exceptional physical and mechanical properties and plays an irreplaceable key role in some special fields, such as aerospace, national defense and nuclear industries. However, the mechanical properties of α-Be are significantly affected by the anisotropic characteristic of its hexagonal close-packed (HCP) lattice structure, which limits its applications. In this study, molecular dynamics (MD) simulations are used to investigate the energetic and structure characteristics of the $〈11\bar{2}0〉$ symmetrical tilt grain boundary (STGB) in α-Be, in which the GB energy with the tilt angle (2θ) is calculated and the atomic structure at the interface is analyzed, and the anisotropy of the tilting grain boundary with the θ is examined. It is found that the θ can be divided into six regions based on the variation of the GB energy when it ranges from 0° to 90°. For low-angle STGBs (0°＜θ ≤ 15°), the GB energy increases with the θ. However, for high-angle STGBs (θ＞15°), the results demonstrate that the $(10\bar{1}3)$, $(10\bar{1}2)$, $(10\bar{1}1)$ twin boundaries, and the $(20\bar{2}1)$ tilt grain boundary correspond to the lower E_STGB. The $(10\bar{1}3)$ twin boundary (θ=31.11°) exhibits the lowest GB energy with the E_STGBof 289 mJ/m², followed by the $(10\bar{1}1)$ twin boundary (θ=61.09°) with the E_STGBof 336 mJ/m², the $(10\bar{1}2)$ twin boundary (θ=42.15°) with the E_STGBof 536mJ/m², and finally the $(20\bar{2}1)$ tilt boundary (θ=74.56°) with the E_STGBof 582 mJ/m². Further analysis of the atomic structure of these boundaries reveals that the atomic structures and energies of the three twin and $(20\bar{2}1)$ GB planes exhibit periodic arrangements. Slight changes in θ near these angles significantly alter the characteristics of the corresponding interface. Finally, when comparing the GB energy at the same $〈11\bar{2}0〉$ STGBs of HCP-Be, Mg and Ti, it is found that the trend of GB energy variation with the θ is similar. However, the E_STGB of Be is greater than that of Mg and Ti. These findings can provide guidance to design and develop beryllium and its alloys in an efficient way.

Key words： beryllium molecular dynamics symmetric tilt grain boundary (STGB) grain boundary energy anisotropy

Published: 25 February 2025 Online: 2025-02-18

CLC number:

TB31

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	Articles by authors
	WANG Huiming
	JIN Jianfeng
	WANG Dongxin
	XU Demei
	GUO Kaiqi
	YANG Peijun
	QIN Gaowu

Cite this article:

WANG Huiming,JIN Jianfeng,WANG Dongxin, et al. Energetic and Structure Characteristics of the $〈11\bar{2}0〉$ Symmetric Tilt Grain Boundaries of Beryllium: Insight from Atomic Simulations[J]. Materials Reports, 2025, 39(4): 23110178-7.

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https://www.mater-rep.com/EN/10.11896/cldb.23110178 OR https://www.mater-rep.com/EN/Y2025/V39/I4/23110178

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