Development of a Fe-He interatomic potential based on electronic structure calculations

T. Seletskaia, Yu N. Osetskiy, R. E. Stoller, G. M. Stocks

Research output: Contribution to journalArticlepeer-review

49 Scopus citations

Abstract

A new empirical Fe-He potential has been developed by fitting results obtained from first-principles calculations. Both the formation and relaxation energies of single He defects and small He clusters were accounted for in the fitting process. The new potential consists of a repulsive pair-potential term and a three-body interaction term, and was applied in combination with three commonly used iron interatomic potentials, and a potential describing the behavior of helium in vacuum. As an application of the new potential, the stability of He-vacancy clusters at zero temperature was evaluated. The calculated results were similar for all three Fe potentials, and the new potentials provide results that are more consistent with ab initio calculations than those obtained from previous Fe-He potentials.

Original languageEnglish
Pages (from-to)355-360
Number of pages6
JournalJournal of Nuclear Materials
Volume367-370 A
Issue numberSPEC. ISS.
DOIs
StatePublished - Aug 1 2007

Funding

This research was sponsored by the Division of Materials Sciences and Engineering (Seletskaia, Osetsky, and Stocks) and the Office of Fusion Energy Sciences (Stoller), US Department of Energy, under contract DE-AC05-00OR22725 with UT-Battelle, LLC.

Fingerprint

Dive into the research topics of 'Development of a Fe-He interatomic potential based on electronic structure calculations'. Together they form a unique fingerprint.

Cite this