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

Gambino, D.; Sangiovanni, D. G.; Alling, Björn; Abrikosov, Igor A.

doi:10.1103/PhysRevB.96.104306

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

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Alling, Björn
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden;

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Citation

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.

Cite as: https://hdl.handle.net/21.11116/0000-0001-647A-6

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