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Mechanical properties, electronic properties, and Debye temperatures of NixBy (Ni3B, Ni2B, Ni4B3 and NiB) compounds were obtained by the first principles calculations based on the density functional theory (DFT). The results showed that the formation enthalpy of the NixBy compounds were stable with negative formation enthalpy. NiB had the largest B, G, and E, and the smallest υ; it also had the highest hardness (10.8 GPa) and Debye temperature (681.8 K). Ni4B3 had the strongest anisotropy. It was found that the valence bonds of the NixBy compounds studied were composed of both metal bond and covalent bond, and the mechanical properties and Debye temperature of the NixBy compounds increased with the increase of the B atomic ratio.

Mechanical Properties, Electronic Structures, and Debye Temperature of NixBy Compounds Obtained by the First Principles Calculations