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Nonequilibrium ab i...
Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN
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- Gambino, Davide (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
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- Sangiovanni, Davide (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Ruhr University of Bochum, Germany
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- Alling, Björn (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,Max Planck Institute Eisenforsch GmbH, Germany
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- Abrikosov, Igor (författare)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten,National University of Science and Technology MISIS, Russia
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(creator_code:org_t)
- AMER PHYSICAL SOC, 2017
- 2017
- Engelska.
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Ingår i: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 96:10
- Relaterad länk:
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https://liu.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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