Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN [Elektronisk resurs]
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Gambino, Davide, 1991- (författare)
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Sangiovanni, Davide (författare)
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Alling, Björn (författare)
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Abrikosov, Igor (författare)
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Linköpings universitet Institutionen för fysik, kemi och biologi (utgivare)
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Linköpings universitet Tekniska fakulteten (utgivare)
- Publicerad: AMER PHYSICAL SOC, 2017
- Engelska.
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Ingår i: Physical Review B. - 2469-9950. ; 96:10
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- 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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Physical Review B