Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study.

@article{Yu2015PhaseSC,
  title={Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study.},
  author={S. Yu and Q. Zeng and A. Oganov and G. Frapper and Litong Zhang},
  journal={Physical chemistry chemical physics : PCCP},
  year={2015},
  volume={17 17},
  pages={
          11763-9
        }
}
  • S. Yu, Q. Zeng, +2 authors Litong Zhang
  • Published 2015
  • Materials Science, Physics, Medicine, Chemistry
  • Physical chemistry chemical physics : PCCP
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 N2 dumbbells with a N-N distance of 1.348 Å at 60 GPa. TiN2 is predicted to be mechanically stable and quenchable. Our calculations on the mechanical properties (bulk modulus, shear modulus, Young… Expand
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