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Efficient and accurate determination of lattice-vacancy diffusion coefficients via non equilibrium ab initio molecular dynamics
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.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film 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; Tomsk State University, Russia.
2016 (English)In: PHYSICAL REVIEW B, ISSN 2469-9950, Vol. 93, no 9, 094305- p.Article in journal (Refereed) Published
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Abstract [en]

We revisit the color-diffusion algorithm [Aeberhard et al., Phys. Rev. Lett. 108, 095901 (2012)] in non equilibrium ab initio molecular dynamics (NE-AIMD) and propose a simple efficient approach for the estimation of monovacancy jump rates in crystalline solids at temperatures well below melting. Color-diffusion applied to monovacancy migration entails that one lattice atom (colored atom) is accelerated toward the neighboring defect site by an external constant force F. Considering bcc molybdenum between 1000 and 2800 K as a model system, NE-AIMD results show that the colored-atom jump rate k(NE) increases exponentially with the force intensity F, up to F values far beyond the linear-fitting regime employed previously. Using a simple model, we derive an analytical expression which reproduces the observed k(NE)(F) dependence on F. Equilibrium rates extrapolated by NE-AIMD results are in excellent agreement with those of unconstrained dynamics. The gain in computational efficiency achieved with our approach increases rapidly with decreasing temperatures and reaches a factor of 4 orders of magnitude at the lowest temperature considered in the present study.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2016. Vol. 93, no 9, 094305- p.
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Physical Sciences
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URN: urn:nbn:se:liu:diva-127268DOI: 10.1103/PhysRevB.93.094305ISI: 000372711200003OAI: oai:DiVA.org:liu-127268DiVA: diva2:921615
Note

Funding Agencies|Knut and Alice Wallenberg Foundation [2011.0094]; Swedish Research Council (VR) [621-2011-4417, 2015-04391, 637-2013-7296, 330-2014-336]; Linkoping Linnaeus Initiative LiLi-NFM [2008-6572]; 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]; Tomsk State University Academic D. I. Mendeleev Fund Program

Available from: 2016-04-20 Created: 2016-04-19 Last updated: 2016-05-10

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Sangiovanni, DavideHellman, OlleAlling, BjörnAbrikosov, Igor

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