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  Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN

Gambino, D., Sangiovanni, D. G., Alling, B., & Abrikosov, I. A. (2017). Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B, 96(10): 104306. doi:10.1103/PhysRevB.96.104306.

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 Creators:
Gambino, D.1, Author              
Sangiovanni, D. G.1, 2, Author              
Alling, Björn3, 4, Author              
Abrikosov, Igor A.5, 6, Author              
Affiliations:
1Department of Physics Chemistry, and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              
2ICAMS, Ruhr-Universität Bochum, Bochum, Germany, persistent22              
3Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
4Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
5Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden, ou_persistent22              
6Materials Modeling and Development Laboratory, National University of Science and Technology “MISIS”, 119049 Moscow, Russia, ou_persistent22              

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Free keywords: NUDGED ELASTIC BAND; NITRIDE THIN-FILMS; MINIMUM ENERGY PATHS; INFREQUENT EVENTS; RATE CONSTANTS; THERMAL-STABILITY; PHASE-STABILITY; WEAR BEHAVIOR; SADDLE-POINTS; STRING METHODPhysics;
 Abstract: 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

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Language(s): eng - English
 Dates: 20172017-09-18
 Publication Status: Published in print
 Pages: 13
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Degree: -

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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 96 (10) Sequence Number: 104306 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008