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**
1 Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 0660042 Department of Computer Technology, Hebei College of Industry and Technology, Shijiazhuang 050090
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.
出版日期: 2015-01-20
:
61.50.Lt
(Crystal binding; cohesive energy)
62.20.Qp
(Friction, tribology, and hardness)
71.10.-w
(Theories and models of many-electron systems)
81.05.Zx
(New materials: theory, design, and fabrication)
[1] Ramaseshan S 1946 Proc. Indian Acad. Sci. A 24 1141963 J. Chem. Phys. 38 1144 2011 Chin. Phys. Lett. 28 076102 2001 Appl. Phys. Lett. 78 1385 Advanced Structural Inorganic Chemistry (Oxford: Oxford University Press)2009 Nature 457 863 2009 Phys. Rev. Lett. 102 185501 2008 J. Superhard Mater. 30 428 2010 Phys. Rev. Lett. 105 215503 2003 Phys. Rev. Lett. 90 065701 2004 Phys. Rev. B 70 214107 2002 J. Phys.: Condens. Matter 14 2717 1996 Phys. Rev. Lett. 77 3865 1990 Phys. Rev. B 41 7892 1976 Phys. Rev. B 13 5188 1997 J. Comput. Phys. 131 233 Dynamical Theory of Crystal Lattices (Oxford: Oxford University Press)Proc. Phys. Soc. London 65 3502009 Appl. Phys. Lett. 94 191906 2003 Phys. Rev. Lett. 91 015502 2004 J. Phys. Chem. B 108 13069 2010 Inorg. Chem. 49 11270 2011 Intermetallics 19 1275 1999 Phys. Rev. Lett. 82 2713 2001 Phys. Rev. Lett. 87 075503
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GAO Fa-Ming
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2015, Vol. 32 
