Stability of vacancy clusters in nickel: A molecular statics study

K Lounis and H Zenia and EH Megchiche and C Mijoule, COMPUTATIONAL MATERIALS SCIENCE, 118, 279-287 (2016).

DOI: 10.1016/j.commatsci.2016.03.026

We report on the formation and stability of vacancy complexes in bulk Ni using molecular statics. Using an embedded atomic potential, we have investigated the effect of strain and temperature on their stability. At zero temperature our results compare favorably with first-principles calculations. The main effect of the presence of defects is a reduction of the elastic domain in comparison to the defect-free crystal, as well as an initiation of extended defects around the vacancy cluster at the yield point. All the clusters are found to be stable under the studied conditions, but the stability weakens with temperature, while strain may have opposing effects. (C) 2016 Elsevier B.V. All rights reserved.

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