A new Fe–He pair potential

A pair potential for the Fe–He system has been developed based on recent magnetic potentials of Fe and ab initio data. The new potentials can reproduce simple He defects, the migration energy of the tetrahedral He interstitial and various He cluster properties in single crystal system of bcc iron wi...

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Bibliographic Details
Published in:Journal of nuclear materials 2010-05, Vol.400 (3), p.240-244
Main Authors: Gao, N., Samaras, M., Van Swygenhoven, H.
Format: Article
Language:English
Subjects:
Applied sciences
Boundaries
Clusters
Controled nuclear fusion plants
Crystal defects
Energy
Energy (nuclear)
Energy. Thermal use of fuels
Exact sciences and technology
Fission nuclear power plants
Fuels
Installations for energy generation and conversion: thermal and electrical energy
Iron
Migration
Nuclear fuels
Planes
Simulation
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Summary:A pair potential for the Fe–He system has been developed based on recent magnetic potentials of Fe and ab initio data. The new potentials can reproduce simple He defects, the migration energy of the tetrahedral He interstitial and various He cluster properties in single crystal system of bcc iron with He atoms. The potentials are used to study the He energetics of single and bi-interstitial clusters in a Σ3(1 1 2) boundary plane using a bi-crystal simulation geometry.
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2010.03.009