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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.46  No.6 (2005)  >  pp.1140-1147

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Interaction between Substitutional and Interstitial Elements in α iron Studied by First-principles Calculation

Hideaki Sawada1), Kazuto Kawakami1) and Masaaki Sugiyama1)
1) Advanced Technology Research Laboratories, Nippon Steel Corporation

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.

First-principles calculation, atomic pair interaction, precipitate, carbide, α iron

Received: December 20, 2004
Accepted: April 11, 2005 , Published online: October 18, 2005
Copyright (c) 2005 The Japan Institute of Metals



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