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Electronic bonding characteristics of hydrogen in bcc iron: Part I. Interstitials

Published online by Cambridge University Press:  31 January 2011

Yoshio Itsumi  and
D. E. Ellis
Yoshio Itsumi
Affiliation:
Material Research Laboratory, Kobe Steel, Ltd.
D. E. Ellis
Affiliation:
Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60208
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Abstract

Electronic structure calculations were carried out for bcc iron (Fe) clusters with or without hydrogen (H), and also involving a vacancy, using the self-consistent Discrete Variational method (DV-Xα) within the local density functional formalism. Bonding characteristics investigated show the following: (i) Interstitial H notably decreases interatomic Fe–Fe bond strengths, but acts over a small distance (within 0.3 nm). (ii) In the perfect Fe lattice field, interstitial H feels a repulsive force at any site. As a result of lattice relaxation, volume expansion may be expected. (iii) H in combination with a vacancy prefers a position shifted from the octahedral site toward the vacancy. This is fairly consistent with an experimental result.

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Articles
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Journal of Materials Research , Volume 11 , Issue 9 , September 1996 , pp. 2206 - 2213
Copyright
Copyright © Materials Research Society 1996

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