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Nitrogen vacancy, self-interstitial diffusion, and Frenkel-pair formation/dissociation in B1 TiN studied by ab initio and classical molecular dynamics with optimized potentials
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Science and Technology, Media and Information Technology. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-2837-3656
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2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 5, 054301- p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Physical Society , 2015. Vol. 91, no 5, 054301- p.
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Physical Sciences Electrical Engineering, Electronic Engineering, Information Engineering
Identifiers
URN: urn:nbn:se:liu:diva-114567DOI: 10.1103/PhysRevB.91.054301ISI: 000348872600002OAI: oai:DiVA.org:liu-114567DiVA: diva2:791633
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [2011.0094]; Swedish Research Council (VR) Linkoping Linnaeus Initiative LiLi-NFM [2008-6572]; Swedish Government Strategic Research Area Grant in Materials Science on Advanced Functional Materials through Swedens innovation agency VINNOVA [MatLiU 2009-00971]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Tomsk State University Academic D. I. Mendeleev Fund Program

Available from: 2015-03-02 Created: 2015-02-26 Last updated: 2017-12-04

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Sangiovanni, DavideAlling, BjörnSteneteg, PeterHultman, LarsAbrikosov, Igor

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