Energetic and Structure Characteristics of the $〈11\bar{2}0〉$ Symmetric Tilt Grain Boundaries of Beryllium: Insight from Atomic Simulations
WANG Huiming1, JIN Jianfeng1,*, WANG Dongxin2,*, XU Demei3, GUO Kaiqi1, YANG Peijun1, QIN Gaowu1
1 School of Materials Science and Engineering, Northeastern University, Shenyang 110819, China 2 State Key Laboratory of Special Rare Metal Materials, Northwest Rare Metal Materials Research, Institute Ningxia Co., Ltd., Shizuishan 753000, Ningxia, China 3 School of Materials Science and Engineering, North Minzu University, Yinchuan 750030, China
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 ESTGB. The $(10\bar{1}3)$ twin boundary (θ=31.11°) exhibits the lowest GB energy with the ESTGBof 289 mJ/m2, followed by the $(10\bar{1}1)$ twin boundary (θ=61.09°) with the ESTGBof 336 mJ/m2, the $(10\bar{1}2)$ twin boundary (θ=42.15°) with the ESTGBof 536mJ/m2, and finally the $(20\bar{2}1)$ tilt boundary (θ=74.56°) with the ESTGBof 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 ESTGB 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.
1 Zhong J M, Xu D M, Li C G, et al. Materials China, 2014, 33(9), 568 (in Chinese). 钟景明, 许德美, 李春光, 等. 中国材料进展, 2014, 33(9), 568. 2 Xu D M, Qin G W, Li F, et al. Acta Metallurgica Sinica, 2014, 24(5), 1212 (in Chinese). 许德美, 秦高梧, 李峰, 等. 金属学报, 2014, 24(5), 1212. 3 Zheng L F, Wang X G, Yue L N, et al. Chinese Journal of Rare Metals, 2021, 45(4), 475 (in Chinese). 郑莉芳, 王晓刚, 岳丽娜, 等. 稀有金属, 2021, 45(4), 475. 4 Guo Y F, Tang X Z, Zu Q. Chinese Journal of Solid Mechanics, 2021, 42(2), 107 (in Chinese). 郭雅芳, 汤笑之, 俎群. 固体力学学报, 2021, 42(2), 107. 5 Dai Y M, Wang D X, Zhang J K, et al. Rare Metals and Cemented Carbides, 2018, 46(2), 5 (in Chinese). 代彦明, 王东新, 张健康, 等. 稀有金属与硬质合金, 2018, 46(2), 5. 6 Sun D, Ponga M, Bhattacharya K, et al. Journal of the Mechanics and Physics of Solids, 2018, 112, 368. 7 Hu C Y, Wan X L, Zhang Y J, et al. Journal of the Mechanical Behavior of Biomedical Materials, 2021, 118, 104473. 8 Babicheva R I, Dmitriev S V, Bai L, et al. Computational Materials Science, 2016, 117, 445. 9 Sinha S, Kim D, Fleury E, et al. Materials Science and Engineering: A, 2015, 626, 175. 10 Mishin V V, Shishov I A, Stolyarov O N, et al. Materials Characterization, 2020, 164, 110350. 11 Sisneros T A, Brown D W, Clausen B, et al. Materials Science and Engineering: A, 2010, 527(20), 5181. 12 Zhu X, Cheng X. Journal of Crystal Growth, 2020, 531, 125366. 13 Torres E, Pencer J. Journal of Nuclear Materials, 2018, 502, 86. 14 Wan W, Tang C, Zou W. Applied Surface Science, 2022, 599, 153828. 15 Torres E. Computational Materials Science, 2021, 197, 110600. 16 Madhavan S, Hemani H, Lakshminarayana P V, et al. Computational Materials Science, 2022, 211, 111543. 17 Dehaghani MZ, Mashhadzadeh A H, Salmankhani A, et al. Engineering Fracture Mechanics, 2020, 235, 107194. 18 Guo K Q. Effects of crystal anisotropic characteristics of beryllium on its intrinsic plastic response from molecular dynamics simulations. Master Thesis, Northeastern University, 2022 (in Chinese). 郭凯琪. 分子动力学模拟研究晶体各向异性特征对金属铍本征塑性的影响. 硕士学位论文, 东北大学, 2022. 19 Knezevic M, Beyerlein I J, Brown D W, et al. International Journal of Plasticity, 2013, 49, 185. 20 Ferreri N C, Feng Z, Savage D J, et al. International Journal of Plasticity, 2022, 150, 103217. 21 Bhatia M A, Solanki K N. Journal of Applied Physics, 2013, 114, 244309. 22 Wang J, Beyerlein I J. Metallurgical and Materials Transactions A, 2012, 43, 3556. 23 Wang J, Beyerlein I J. Modelling Simulation in Materials Science Engineering,2012, 20(2), 024002. 24 Hirth J P, Pond R C. Progress in Materials Science, 2011, 56(6), 586. 25 Hirth J P, Pond R C, Lothe J. Acta Materialia, 2007, 55(16), 5428. 26 Aidan P T, Aktulga H M, Berger R, et al. Computer Physics Communications, 2022, 271, 108171. 27 Xie H, Pan H, Bai J, et al. Nano Letters, 2021, 21, 9642. 28 Yang P, Li S, Xie H, et al. Journal of Materials Science & Technology, 2023, 142, 253. 29 Agrawal A, Mishra R, Ward L, et al. Modelling and Simulation in Materials Science and Engineering, 2013, 21(8), 085001. 30 Bjorkas C, Juslin N, Timko H, et al. Journal of Physics: Condensed Matter, 2009, 21(44), 445002. 31 Kumar A, Wang J, Tomé C N. Acta Materialia, 2015, 85, 144. 32 Zhu X, Cheng X. Journal of Crystal Growth, 2020, 531, 123366. 33 Gengor G, Nohammed A S K, Sehatoglu H. Acta Materialia, 2021, 219, 117256. 34 Zheng H, Li X, Tran R, et al. Acta Materialia, 2020, 186, 40. 35 Hou J, You Y, Kong X, et al. Acta Materialia, 2021, 211, 116860. 36 Tian S, He C, He H, et al. Computational Materials Science, 2022, 202, 111016. 37 Tsuzuki H, Branicio P S, Rino J P. Computer Physics Communications, 2007, 177, 518. 38 Chirayutthanasak O, Sarochawikasit R, Wisitsorasak A, et al. Scripta Materialia, 2022, 209, 114384. 39 Ye W, Zheng H, Chen C, et al. Scripta Materialia, 2022, 218, 114803. 40 Aksyonov D A, Lipnitskii A G. Computational Materials Science, 2017, 137, 266. 41 Li R, Ma H, Cheng X, et al. Physical Review Letters, 2016, 117, 096401. 42 Li R, Li J, Wang L, et al. Physical Review Letters, 2019, 123, 136802.
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2025, Vol. 39 
