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The Energetics of Hydrogen-Vacancy Clusters in BCC Iron

Published online by Cambridge University Press:  22 August 2011

Erin Hayward  and
Chaitanya S. Deo
Erin Hayward
Affiliation:
Georgia Institute of Technology, Atlanta, GA 30332, U.S.A.
Chaitanya S. Deo
Affiliation:
Georgia Institute of Technology, Atlanta, GA 30332, U.S.A.
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Abstract

We present a general method for investigating the energetics of small impurity-vacancy clusters in crystalline materials. We use a combination of molecular dynamics and Monte Carlo methods to locate low energy configurations of the bubbles, from which the binding energies of various point defects can be determined. This method is applied to case of hydrogen bubbles in alpha-iron. Clusters with ratios of up to 10 hydrogen atoms to a vacancy are studied. We find that hydrogen does help to stabilize voids in alpha-iron, but that hydrogen is quite weakly bound to these voids. Ratios of up to approximately 4 can be supported at low temperatures.

Keywords

HFenuclear materials
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1363: Symposium RR – Fundamental Science of Defects and Microstructure in Advanced Materials for Energy , 2011 , mrss11-1363-rr12-04
Copyright
Copyright © Materials Research Society 2011

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References

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