Abstract
The elastic anisotropy, mechanical and thermal properties of semi-transition-metal (TM) borides with I4/m symmetry have been investigated using the first-principles method. Compared with other TM2B compounds, Cr2B shows the most brittle and largest shear modulus, Young’s modulus, Vickers hardness, Debye temperature (ΘD) and minimum thermal conductivity (κmin) with the relatively higher bulk modulus and fracture toughness. Due to the effect of volume, the slight difference has been found in the order of ΘD and κmin between Ta2B and W2B. Except Ti2B, TM2B compounds show weak elastic anisotropy.
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