Ab Initio Study of Helium in Tantalum: Interaction, Migration, and Clustering with Helium and Vacancies

Abstract:

Ab initio calculations based on the Density Function Theory (DFT) have been performed to study the interaction between helium and helium, helium and vacancy, migration of helium, and the stability of small helium-vacancy clusters in tantalum. The following results are found: (I) The tetrahedral interstitial helium atoms have weak interactions in tantalum, suggesting that no stable covalent bond is formed between this two helium atoms; (II) The stability of small helium-vacancy clusters is investigated. The interstitial helium atom and vacancy to the clusters are found to be positive in almost all case, i.e., all interactions are attractive; (III) The activation energies for a substitutional helium atom migration by the dissociation or vacancy mechanisms are estimated under the irradiation condition.

• Periodical: Materials Science Forum (Volume 1024)
• Pages: 121-126
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.1024.121
• Online since: March 2021
• Authors: Wen Yin*, Xue Jun Jia, Quan Ji
• Keywords: Ab Initio Calculation, Helium Migration, Helium-Vacancy Cluster, Tantalum

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