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Published on: May 11, 2019
Role of N defects on thermally induced atomic-scale structural changes in transition-metal nitrides
L Tsetseris1, N Kalfagiannis, S Logothetidis
1Department of Physics, Aristotle University of Thessaloniki, GR-54124 Thessaloniki, Greece.
Abstract:
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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