Journal
PHYSICAL REVIEW LETTERS
Volume 99, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.99.125503
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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 several hundreds of degrees, accounting for observed TMN changes under widely different conditions.
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