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

  title={Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study.},
  author={Shuyin Yu and Qingfeng Zeng and Artem R. Oganov and Gilles Frapper and Litong Zhang},
  journal={Physical chemistry chemical physics : PCCP},
  volume={17 17},
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… 

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