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.
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Materials Science(all)
- Condensed Matter Physics
- Inorganic Chemistry