Defect-mediated ab initio thermodynamics of metastable γ-MoN(001)

Giyeok Lee, Hojun Lee, Taehun Lee, Aloysius Soon

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Refractory transition metal nitrides exhibit a plethora of polymorphic expressions and chemical stoichiometries. To afford a better understanding of how defects may play a role in the structural and thermodynamics of these nitrides, using density-functional theory calculations, we investigate the influence of point and pair defects in bulk metastable γ-MoN and its (001) surface. We report favorable formation of Schottky defect pairs of neighboring Mo and N vacancies in bulk γ-MoN and apply this as a defect-mediated energy correction term to the surface energy of γ-MoN(001) within the ab initio atomistic thermodynamics approach. We also inspect the structural distortions in both bulk and surfaces of γ-MoN by using the partial radial distribution function, g(r), of Mo-N bond lengths. Large atomic displacements are found in both cases, leading to a broad spread of Mo-N bond length values when compared to their idealized bulk values. We propose that these structural and thermodynamic analyses may provide some insight into a better understanding of metastable materials and their surfaces.

Original languageEnglish
Article number064703
JournalJournal of Chemical Physics
Issue number6
Publication statusPublished - 2021 Feb 14

Bibliographical note

Publisher Copyright:
© 2021 Author(s).

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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