Paper Title:
Dependence of Vacancy-Solute Interactions on Magnetic State in Dilute Iron-Based Alloys
  Abstract

Vacancy-solute interactions play a crucial role in diffusion-controlled phase transformations, such as ordering or decomposition, which occur in alloys under heat treatment or under irradiation. The knowledge of these interactions is important for predicting long-term behavior of nuclear materials (such as reactor steels and nuclear-waste containers) under irradiation, as well as for advancing our general understanding of kinetic processes in alloys. Using first-principles calculations based on density functional theory and employing the locally self-consistent Green’s function technique, we develop a database of vacancy-solute interactions in dilute alloys of bcc Fe with 3p (Al, Si, P, S), 3d (Ti – Cu), and 4d (Nb – Ag) elements. Interactions within the first two coordination shells have been computed in the ferromagnetic state as well as in the paramagnetic (disordered local moment) state of the iron matrix. Magnetism is found to have a very strong effect on the vacancy-solute interactions.

  Info
Periodical
Solid State Phenomena (Volumes 172-174)
Edited by
Yves Bréchet, Emmanuel Clouet, Alexis Deschamps, Alphonse Finel and Frédéric Soisson
Pages
979-984
DOI
10.4028/www.scientific.net/SSP.172-174.979
Citation
O. I. Gorbatov, P. A. Korzhavyi, A. V. Ruban, Y. N. Gornostyrev, "Dependence of Vacancy-Solute Interactions on Magnetic State in Dilute Iron-Based Alloys", Solid State Phenomena, Vols. 172-174, pp. 979-984, 2011
Online since
June 2011
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