MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
Interaction between Substitutional and Interstitial Elements in α iron Studied by First-principles Calculation
Hideaki SawadaKazuto KawakamiMasaaki Sugiyama
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2005 Volume 46 Issue 6 Pages 1140-1147

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Abstract

Interaction energies between substitutional 3d transition metal elements and an interstitial carbon atom in α iron are estimated using the first-principles calculation. Calculated interaction energies are in good agreement with the experimental values reported for Co, Ni and Cu, showing a repulsive interaction experimentally. However, the interaction for such elements as Ti, V, Cr and Mn are also estimated to be repulsive, although the interaction between these elements and a carbon atom is known to be attractive experimentally. This apparent contradiction may be due to a difference in the formation energy of carbide precipitation from the atomic pair interaction energy.

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© 2005 The Japan Institute of Metals and Materials
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