| Autor: |
Zhu, Longpeng, Wang, Jiong, Dong, Chenchen, Du, Yong, Shang, Shun-Li, Liu, Zi-Kui |
| Předmět: |
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| Zdroj: |
Crystals (2073-4352); Apr2021, Vol. 11 Issue 4, p445-445, 1p |
| Abstrakt: |
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 3 ¯ ml and Ta2N-II: P 3 ¯ 1m) 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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