Stability, elastic and electronic properties of ta2n by first-principles calculations

Longpeng Zhu, Jiong Wang, Chenchen Dong, Yong Du, Shun Li Shang, Zi Kui Liu

Research output: Contribution to journalArticlepeer-review

Abstract

Owing to exploring the influence of the N atoms ordering in Ta2N compounds on their properties, the stability, elastic, and electronic properties of Ta2N compounds (Ta2N-I: P3ml and Ta2N-II: P31m) were investigated using first-principles calculations based on density functional theory. Ta2N-II is energetically favorable according to the enthalpy of formation. Elastic constants were employed to reveal the stronger resistance to deformation, but weaker anisotropy, in Ta2N-II. A ductile-brittle transition was found between Ta2N-I (ductile) and Ta2N-II (brittle). The partial density of states showed a stronger orbital hybridization of Ta-d and N-p in Ta2N-II, resulting in stronger covalent bonding. The charge density difference illustrated the interaction of the Ta-N bond and electron distribution of Ta2N.

Original languageEnglish (US)
Article number445
JournalCrystals
Volume11
Issue number4
DOIs
StatePublished - Apr 2021

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

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