Role of N defects on thermally induced atomic-scale structural changes in transition-metal nitrides.

@article{Tsetseris2007RoleON,
  title={Role of N defects on thermally induced atomic-scale structural changes in transition-metal nitrides.},
  author={L. Tsetseris and Nikolaos Kalfagiannis and Stergios D Logothetidis and Sokrates T. Pantelides},
  journal={Physical review letters},
  year={2007},
  volume={99 12},
  pages={125503}
}
Transition-metal nitrides (TMN) have exceptional stability, which underlies their use in various applications. Here, we study the role of N point defects on the stability of prototype TMNs using first-principles calculations. We find that distinct regimes for TMN changes relate to specific atomic-scale mechanisms, namely, diffusion of N interstitials (I(N)), of I(N) pairs, and of N vacancies. The activation of these processes occurs sequentially as the temperature is raised in a range of… CONTINUE READING