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• W2592863726 abstract "Vacancy plays a crucial role in mechanical properties of transition metal borides (TMBs). However, the influence of vacancy on hardness of TMBs is unknown. In this paper, the relationship between boron vacancy and mechanical properties of CrB 4 is investigated by first-principle calculations. Two different vacancies including boron monovacancy (MV) and boron bivacancy (BV) are considered. We find that CrB 4 with boron MV is more stable than that of boron BV. The removed atom weakens the deformation resistances, and reduces the elastic stiffness and hardness. The calculated shear modulus, Young’s modulus and theoretical hardness of boron MV are larger than that of boron BV. The reason is that the removed atom weakens the localized hybridization between B and B atoms, and damages the 3D-network B–B covalent bond. However, the bulk modulus of B[Formula: see text] is slightly larger than that of perfect CrB 4 . This reason is attributed to the formation of triangular pyramid bonding in B[Formula: see text] vacancy." @default.
• W2592863726 created "2017-03-16" @default.
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• W2592863726 date "2017-02-22" @default.
• W2592863726 modified "2023-09-30" @default.
• W2592863726 title "Vacancy-induced elastic properties and hardness of CrB₄: A DFT calculation" @default.
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• W2592863726 doi "https://doi.org/10.1142/s0217979217500965" @default.
• W2592863726 hasPublicationYear "2017" @default.
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