Theoretical study on the phase stability, elasticity, hardness and electronic structures of Ni–P compounds

ABSTRACT

A systematic investigation concerned with phase stability, elastic properties, hardness and relevant electronic structure of Ni–P compounds (Ni₃P, Ni₁₂P₅, Ni₂P, Ni₅P₄, NiP, NiP₂ and NiP₃) was carried out using first principles calculations. The calculated results show that the Ni–P compounds have strong hardness, ranging from 7.80–14.54 GPa. Also, the hardness values gradually increase with the P content. Electronic structure analysis shows that the strong Ni–P and part of P–P hybrid orbitals play important roles in the hardness of these compounds. The calculated elastic constants indicated that the Ni₃P, Ni₁₂P₅ and NiP₂ phases are significantly anisotropic, the NiP and Ni₂P exhibit some anisotropy, while the Ni₅P₄ and NiP₃ show a relatively isotropic character. At last, the properties of these Ni–P compounds including lattice constants, thermodynamic stability, elastic constants C_ij, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν have been calculated.

KEYWORDS:

• Ni–P compounds
• phase stability
• elasticity
• hardness
• first principles

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the Chinese National Science Foundation [grant number 51105251].