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Kinetics versus thermodynamics in materials modeling: The case of the di-vacancy in iron
Dept. MMC, EDF-RD, Les Renardiéres, France.ORCID iD: 0000-0002-2381-3309
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2010 (English)In: Philosophical Magazine, ISSN 1478-6435, E-ISSN 1478-6443, Vol. 90, no 19, 2585-2595 p.Article in journal (Refereed) Published
Abstract [en]

Monte Carlo models are widely used for the study of microstructural and microchemical evolution of materials under irradiation. However, they often link explicitly the relevant activation energies to the energy difference between local equilibrium states. We provide a simple example (di-vacancy migration in iron) in which a rigorous activation energy calculation, by means of both empirical interatomic potentials and density functional theory methods, clearly shows that such a link is not granted, revealing a migration mechanism that a thermodynamics-linked activation energy model cannot predict. Such a mechanism is, however, fully consistent with thermodynamics. This example emphasizes the importance of basing Monte Carlo methods on models where the activation energies are rigorously calculated, rather than deduced from widespread heuristic equations.

Place, publisher, year, edition, pages
2010. Vol. 90, no 19, 2585-2595 p.
Keyword [en]
Kinetic Monte Carlo, di-vacancy, vacancy cluster, diffusion, metals
National Category
Condensed Matter Physics
URN: urn:nbn:se:kth:diva-62829DOI: 10.1080/14786431003662515ISI: 000278163900004OAI: diva2:481242
QC 20120125Available from: 2012-01-20 Created: 2012-01-20 Last updated: 2012-01-25Bibliographically approved

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Olsson, Pär
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