Stability, Elastic and Electronic Properties of Ta2N by First-Principles Calculations

Crystals

Zi-Kui Liu¹  Shun-Li Shang¹  Yong Du²  Jiong Wang²  Longpeng Zhu²  Chenchen Dong² 

[1] Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16802, USA;Powder Metallurgy Research Institute, Central South University, Changsha 410083, China;

关键词: first-principles calculations;    Ta₂N compounds;    tantalum nitride;    elastic properties;    electronic structure;   

DOI  :  10.3390/cryst11040445

来源: DOAJ

【 摘 要 】

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: P ̅3ml and Ta₂N-II: P ̅31m) 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.

【 授权许可】

Unknown