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Journal Articles Computational Materials Science Year : 2018

Helium–vacancy interactions in vanadium and tantalum

Abstract

In this paper we investigate the energy landscape of vacancy clusters in the presence of Helium in two materials, Vanadium and Tantalum. In order to address the relative stability of small vacancy-Helium clusters as well as the basic migration mechanisms we have used Density Functional Theory. The results of calculations are compared to experimental results, when available, and can be systematized in potentially simple laws that can be easily used subsequently in multi-scale techniques including kinetic Monte Carlo and cluster dynamics simulations.
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cea-02428738 , version 1 (06-01-2020)

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Wesley Unn-Toc, Mihai-Cosmin Marinica, Thomas Jourdan. Helium–vacancy interactions in vanadium and tantalum. Computational Materials Science, 2018, 145, pp.197-207. ⟨10.1016/j.commatsci.2017.12.011⟩. ⟨cea-02428738⟩
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