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Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Ruhr University of Bochum, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Max Planck Institute Eisenforsch GmbH, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. National University of Science and Technology MISIS, Russia.
2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 96, no 10, 104306Article in journal (Refereed) Published
Abstract [en]

We use the color diffusion (CD) algorithm in nonequilibrium (accelerated) ab initio molecular dynamics simulations to determine Ti monovacancy jump frequencies in NaCl-structure titanium nitride (TiN), at temperatures ranging from 2200 to 3000 K. Our results showthat theCDmethod extended beyond the linear-fitting rate-versus-force regime [Sangiovanni et al., Phys. Rev. B 93, 094305 (2016)] can efficiently determine metal vacancy migration rates in TiN, despite the low mobilities of lattice defects in this type of ceramic compound. We propose a computational method based on gamma-distribution statistics, which provides unambiguous definition of nonequilibrium and equilibrium (extrapolated) vacancy jump rates with corresponding statistical uncertainties. The acceleration-factor achieved in our implementation of nonequilibrium molecular dynamics increases dramatically for decreasing temperatures from 500 for T close to the melting point T-m, up to 33 000 for T approximate to 0.7 T-m

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2017. Vol. 96, no 10, 104306
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-141712DOI: 10.1103/PhysRevB.96.104306ISI: 000411076000005OAI: oai:DiVA.org:liu-141712DiVA: diva2:1147321
Note

Funding Agencies|Swedish Foundation for Strategic Research (SSF) project SRL [10-0026]; Swedish Research Council (VR) [621-2011-4417, 2015-04391, 330-2014-6336]; Swedish Government Strategic Research Area Grant in Materials Science on Advanced Functional Materials [MatLiU 2009-00971]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Marie Sklodowska Curie Actions [INCA 600398]; Swedish Foundation for Strategic Research; Stiftelsen Olle Engkvist Byggmastare

Available from: 2017-10-05 Created: 2017-10-05 Last updated: 2017-10-05

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