期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 17, 期 17, 页码 11763-11769出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp00156k
关键词
-
资金
- Natural Science Foundation of China [51372203, 51332004]
- Basic Research Foundation of NWPU [JCY20130114]
- Foreign Talents Introduction and Academic Exchange Program [B08040]
- National Science Foundation [EAR-1114313, DMR-1231586]
- DARPA [W31P4Q1310005, W31P4Q1210008]
- Government of the Russian Federation [14.A12.31.0003]
- Direct For Mathematical & Physical Scien [1231586] Funding Source: National Science Foundation
We have performed first-principles evolutionary searches for stable Ti-N compounds and have found, in addition to the well-known rock-salt TiN, new ground states Ti3N2, Ti4N3, Ti6N5 at atmospheric pressure, and Ti2N and TiN2 at higher pressures. The latter nitrogen-rich structure contains encapsulated N-2 dumbbells with a N-N distance of 1.348 angstrom at 60 GPa. TiN2 is predicted to be mechanically stable and quenchable. Our calculations on the mechanical properties (bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and hardness) are in excellent agreement with the available experimental data. Further analyses of the electronic density of states, crystal orbital Hamilton population and the electron localization function reveal that the hardness is enhanced by strengthening directional covalent bonds and disappearance of Ti-Ti metallic bonding.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据