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Abstract：
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 v; 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.
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CRYSTALS
ISSN： 2073-4352
Year： 2018
Issue： 12
Volume： 8
2 . 7 0 0
JCR@2022
ESI Discipline： MATERIALS SCIENCE;
ESI HC Threshold：260
JCR Journal Grade：3
Cited Count：
WoS CC Cited Count： 20
SCOPUS Cited Count： 20
ESI Highly Cited Papers on the List： 0 Unfold All
WanFang Cited Count：
Chinese Cited Count：
30 Days PV： 6
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