TY - GEN
T1 - Application of density functional theory to point defect anelasticity of carbon-containing austenitic alloys
AU - Gibala, R.
AU - Counts, W. A.
AU - Wolverton, C.
N1 - Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.
PY - 2012
Y1 - 2012
N2 - 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.
AB - 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.
KW - Binding energies
KW - Carbon-vacancy interaction
KW - Density functional theory
KW - Magnetism
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U2 - 10.4028/www.scientific.net/SSP.184.69
DO - 10.4028/www.scientific.net/SSP.184.69
M3 - Conference contribution
AN - SCOPUS:84856150218
SN - 9783037853382
T3 - Solid State Phenomena
SP - 69
EP - 74
BT - Internal Friction and Mechanical Spectroscopy
PB - Trans Tech Publications Ltd
T2 - 16th International Conference on Internal Friction and Mechanical Spectroscopy, ICIFMS-16
Y2 - 3 July 2011 through 8 July 2011
ER -