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Frenkel defect recombination in Ni and Ni‒containing concentrated solid‒solution alloys by Shijun Zhao; Yuri Osetsky; Alexander V. Barashev; Yanwen Zhang is a Engineering article available to read on EtoBox.

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Recombination of Frenkel defects is an important process that contributes to the performance of materials under irradiation. In this work, the recombination mechanisms of Frenkel defects in face-centered cubic Ni and Ni‒containing solid‒solution alloys are investigated based on interatomic potentials and ab initio calculations. It is found that, in pure Ni, the spontaneous recombination volume for a [100] dumbbell interstitial is 18Ω and 34Ω (Ω is the atomic volume) with the empirical potential and ab initio method respectively. Addition of Fe atoms increases the spontaneous recombination volume of Frenkel defects significantly. For those stable Frenkel defects that cannot recombine, a stronger attractive force between the interstitial and the vacancy is found in concentrated Ni‒Fe alloys compared to in pure Ni, which provides the driving force for enhanced recombination. The distribution of life-time for Frenkel defects at finite temperature suggests that recombination in Ni‒Fe alloys is delayed due to the sluggish diffusion of interstitials. Finally, recombination in Ni‒Fe‒Cr alloys is studied by substituting a portion of Fe in Ni‒Fe with Cr. A remarkable increase in recombinatio

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Author

Shijun Zhao; Yuri Osetsky; Alexander V. Barashev; Yanwen Zhang

Publisher

Elsevier BV

Published

2019

Language

EN

Field

Engineering (Physical Sciences)