Binding of HenV clusters to α-Fe grain boundaries

M. A. Tschopp, F. Gao, Kiran Solanki

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The objective of this research is to explore the formation/binding energetics and length scales associated with the interaction between He nV clusters and grain boundaries in bcc α-Fe. In this work, we calculated formation/binding energies for 1-8 He atoms in a monovacancy at all potential grain boundary (GB) sites within 15 Å of the ten grain boundaries selected (122106 simulations total). The present results provide detailed information about the interaction energies and length scales of 1-8 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. First, the Σ3(112) "twin" GB has significantly lower binding energies for all He nV clusters than all other boundaries in this study. For all grain boundary sites, the effect of the local environment surrounding each site on the HenV formation and binding energies decreases with an increasing number of He atoms in the HenV cluster. Based on the calculated dataset, we formulated a model to capture the evolution of the formation and binding energy of HenV clusters as a function of distance from the GB center, utilizing only constants related to the maximum binding energy and the length scale.

Original languageEnglish (US)
Article number233501
JournalJournal of Applied Physics
Volume115
Issue number23
DOIs
StatePublished - Jun 21 2014

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grain boundaries
binding energy
energy of formation
atoms
interactions
simulation
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Binding of HenV clusters to α-Fe grain boundaries. / Tschopp, M. A.; Gao, F.; Solanki, Kiran.

In: Journal of Applied Physics, Vol. 115, No. 23, 233501, 21.06.2014.

Research output: Contribution to journalArticle

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