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Monte Carlo modelling of Cu atom diffusion in α-Fe via the vacancy mechanism

Monte Carlo modelling of Cu atom diffusion in α-Fe via the vacancy mechanism

Barashev, A. V. and Arokiam, A. C. (2006) Monte Carlo modelling of Cu atom diffusion in α-Fe via the vacancy mechanism. Philosophical Magazine Letters, 86 (5). pp. 321-332. ISSN 0950-0839 (Print), 1362-3036 (Online) (doi:10.1080/09500830600788927)

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Abstract

Monte Carlo calculations of copper atom diffusion via the vacancy mechanism in bcc iron are presented. The activation energy of atomic jumps is taken from recent ab initio calculations. It is shown that the vacancy–copper atom cross-diffusion coefficient is positive at all temperatures, for which the bcc crystal structure is preserved. This is shown to be opposite to the description obtained using data calculated with an empirical interatomic potential for the Fe–Cu system. The sensitivity of the results to the values of the activation energy within the uncertainty of ab initio calculations is analysed. Implications of the results for the features of copper precipitation in ferritic steels under neutron irradiation are discussed.

Item Type: Article
Uncontrolled Keywords: Cu atom, diffusion, α-Fe mechanism,
Subjects: T Technology > TS Manufactures
Pre-2014 Departments: School of Engineering
School of Engineering > Manufacturing Engineering Research Group
Related URLs:
Last Modified: 14 Oct 2016 09:26
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/10975

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