| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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First Principles Study on Mechanical Properties of Superhard α-Ga Boron |
| XU Yuan-Hui1, LIU Hui-Yun2, HAO Xian-Feng1, CHEN Rong-Na1, GAO Fa-Ming1** |
1Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004
2Department of Computer Technology, Hebei College of Industry and Technology, Shijiazhuang 050090
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| Cite this article: |
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XU Yuan-Hui, LIU Hui-Yun, HAO Xian-Feng et al 2015 Chin. Phys. Lett. 32 026101 |
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Abstract The mechanical properties and intrinsic hardness of the α-Ga boron phase (α-Ga-B) are studied by using the combination of first-principles calculations and a semiempirical macroscopic hardness model. It is found that α-Ga-B is mechanically stable and possesses higher bulk/shear modulus as compared with γ-B28, a newly discovered high-pressure boron phase. The theoretical hardness of α-Ga-B is estimated to be 45 GPa, which is much higher than 38 GPa for γ-B28. The results strongly indicate that α-Ga-B is a potential superhard boron phase. To further obtain insight into the superhard nature of α-Ga-B, we simulate stress–strain curves under tensile and shear deformation. Meanwhile, the microscopic mechanism driving the tensile and shear deformation modes in α-Ga-B is discussed in detail.
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Published: 20 January 2015
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| PACS: |
61.50.Lt
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(Crystal binding; cohesive energy)
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62.20.Qp
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(Friction, tribology, and hardness)
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71.10.-w
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(Theories and models of many-electron systems)
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81.05.Zx
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(New materials: theory, design, and fabrication)
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