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Nitrogen vacancy, s...
Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials
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- Sangiovanni, Davide (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Alling, Björn (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Steneteg, Peter (författare)
- Linköpings universitet,Medie- och Informationsteknik,Tekniska högskolan
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- Hultman, Lars (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Abrikosov, Igor (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan,National University of Science and Technology, Russia; Tomsk State University, Russia
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(creator_code:org_t)
- American Physical Society, 2015
- 2015
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 91:5, s. 054301-
- Relaterad länk:
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https://liu.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We use ab initio and classical molecular dynamics (AIMD and CMD) based on the modified embedded-atom method (MEAM) potential to simulate diffusion of N vacancy and N self-interstitial point defects in B1 TiN. TiN MEAM parameters are optimized to obtain CMD nitrogen point-defect jump rates in agreement with AIMD predictions, as well as an excellent description of TiNx (similar to 0.7 less than x less than= 1) elastic, thermal, and structural properties. We determine N dilute-point-defect diffusion pathways, activation energies, attempt frequencies, and diffusion coefficients as a function of temperature. In addition, the MD simulations presented in this paper reveal an unanticipated atomistic process, which controls the spontaneous formation of N self-interstitial/N vacancy (N-I/N-V) pairs (Frenkel pairs), in defect-free TiN. This entails that the N lattice atom leaves its bulk position and bonds to a neighboring N lattice atom. In most cases, Frenkel-pair N-I and N-V recombine within a fraction of ns; similar to 50% of these processes result in the exchange of two nitrogen lattice atoms (N-N-Exc). Occasionally, however, Frenkel-pair N-interstitial atoms permanently escape from the anion vacancy site, thus producing unpaired N-I and N-V point defects.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Elektroteknik och elektronik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Electrical Engineering, Electronic Engineering, Information Engineering (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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