TY - JOUR
T1 - Electronic bonding characteristics of hydrogen in bcc iron
T2 - Part I. Interstitials
AU - Itsumi, Yoshio
AU - Ellis, D. E.
N1 - Funding Information:
This work was supported by Kobe Steel, Ltd. and Office of Naval Research, Grant No. N00014-90-J-1363. We thank G. B. Olson for helpful conversations.
PY - 1996/9
Y1 - 1996/9
N2 - 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-Xa) 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.
AB - 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-Xa) 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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U2 - 10.1557/JMR.1996.0280
DO - 10.1557/JMR.1996.0280
M3 - Article
AN - SCOPUS:0030241884
SN - 0884-2914
VL - 11
SP - 2206
EP - 2213
JO - Journal of Materials Research
JF - Journal of Materials Research
IS - 9
ER -