Affiliation:
1. University of Michigan
2. Northwestern University
Abstract
We have used density functional theory (DFT) to determine binding energies (BE’s) of carbon-vacancy (C-v) point-defect complexes of probable importance to C-based anelastic relaxation processes in fcc iron alloys. Calculations are presented for three types of stable point defect clusters: C-v pairs, di-C-v triplets, and tri-C-v quadruplets. We demonstrate semi-quantitative consistency of the calculated BE’s with internal friction results on Fe-36%Ni-C alloys. The BE’s, which are in the range-0.37 eV to-0.64 eV, were determined for a hypothetical non-magnetic (NM) fcc Fe. The effect of the magnetic state of fcc Fe on some of these quantities was investigated by DFT and is shown to be significant; the BE’s appear to be reduced in antiferromagnetic (AFM) fcc Fe.
Publisher
Trans Tech Publications, Ltd.
Subject
Condensed Matter Physics,General Materials Science,Atomic and Molecular Physics, and Optics
Reference22 articles.
1. J.A. Slane, C. Wolverton, R. Gibala, Mater. Sci. Eng. A 370 (2004) 67-72.
2. J.A. Slane, C. Wolverton, R. Gibala, Metall. and Mater. Trans. 35A (2004) 239-245.
3. A.S. Nowick, B.S. Berry, Anelastic Relaxation in Crystalline Solids, Academic Press, New York, (1972).
4. D.S. Sholl, J.A. Steckel, Density Functional Theory: A Practical Introduction, Wiley, Hoboken, NJ, (2009).
5. G.M. Michal, F. Ernst, H. Kahn, Y. Cao, F. Oba, N. Agarwal, A.H. Heuer, Acta Mater. 54 (2006) 1597-1606.