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• W2589785429 abstract "A systematic reinvestigation of the elastic properties, deformation behaviors, and failure characteristics of the recently proposed tetragonal superhard semiconducting compound TR-OsB4 was performed by first-principles calculations to resolve the inconsistency existing in the literature. The single-crystal elastic constants Cij of TR-OsB4 can be perfectly modified using two types of methods, namely, stress–strain and energy-strain approaches. Based on the improved Cij, the derived elastic moduli and theoretical hardness of TR-OsB4 were determined and the obtained hardness is 30.3–30.7 GPa, which is much lower than the previous value of 60 GPa. Studies of elastic anisotropy in combination with ideal tensile strengths indicate that the tetragonal TR-OsB4 shows a strong resistance to tensile deformation along the [110] direction, whereas the weakest peak shear stress of 24.3 GPa along the (100)[001] shear direction is much lower than that of c-BN, indication the lower shear resistance of TR-OsB4, similarly to the recently synthesized FeB4 and CrB4. Furthermore, evidence of the breaking of atomic bonds in TR-OsB4 under shear deformation was manifested by calculations of the evolution of the electronic structure." @default.
• W2589785429 created "2017-03-03" @default.
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• W2589785429 date "2017-03-09" @default.
• W2589785429 modified "2023-10-14" @default.
• W2589785429 title "Reinvestigation of Mechanical Properties and Shear-Induced Atomic Deformation of Tetragonal Superhard Semiconducting OsB₄" @default.
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• W2589785429 doi "https://doi.org/10.1021/acs.jpcc.6b12992" @default.
• W2589785429 hasPublicationYear "2017" @default.
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