Thermo-elastic and optical properties of molybdenum nitride

Zainab N. Jaf, Zhong Tao Jiang, Hussein A. Miran, Mohammednoor Altarawneh

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

This contribution aims to investigate volume-dependent thermal and mechanical properties of the two most studied phases of molybdenum nitride (c-MoN and h-MoN) by means of the quasi-harmonic approximation approach (QHA) via first-principles calculations up to their melting point and a pressure of 12 GPa. Lattice constants, band gaps, and bulk modulus at 0 K match corresponding experimental measurements well. Calculated Bader's charges indicate that Mo-N bonds exhibit a more ionic nature in the cubic MoN phase. Based on estimated Gibbs free energies, the cubic phase presents thermodynamic stability higher than that detected for hexagonl, with no phase transition observed in the selected T-P conditions as detected experimentally. The elastic stiffness coefficients of MoN in hexagonal structure revealed that it is stable elastically; in contrast to the cubic structure. The temperature dependence on the bulk modulus is more profound on the dense cubic phase than on the hexagonal phase. Overall, the two considered structures of molybdenum nitride display very minimal harmonic effects, evidenced by the slight variation of thermal and mechanical properties with the increase of pressure and temperature. The optical conductivity of both phases near a zero photon energy coincides well with their metallic character inferred by their corresponding DOS curves. It is expected that the thermo-elastic properties of saturated molybdenum nitrides reported in this study will aid in the continuous pursuit to enhance their catalytic and mechanical utilizations.

Original languageEnglish
Pages (from-to)902-912
Number of pages11
JournalCanadian Journal of Physics
Volume94
Issue number9
DOIs
Publication statusPublished - 2016
Externally publishedYes

Keywords

  • Density functional theory
  • Molybdenum nitride
  • Thermo-elastic properties

ASJC Scopus subject areas

  • General Physics and Astronomy

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