Abstract
A systematic study of the structural phase transition, elastic, and electronic properties for nickel silicide (NiSi) under high pressure has been carried out by using the pseudopotential plane-wave density functional theory. Among them, the mechanism of the high pressure structural phase transition has been studied in a detailed manner. Our results show that the structural phase transition pressure from MnP- to CuTi-structure in NiSi is 14.6 GPa, which is in good agreement with other theoretical report. We have also calculated the elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's coefficients, and elastic anisotropy factors of MnP-type NiSi under high pressure. We find that the pressure has an important influence on the elastic modulus. Moreover, on the basis of the Mulliken overlap population analysis, the hardness H ν (H ν=11.3 GPa) of the MnP-type NiSi has been obtained, which is compatible with the experimental value.
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