Application of density functional theory to point defect anelasticity of carbon-containing austenitic alloys

R. Gibala*, W. A. Counts, C. Wolverton

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.

Original languageEnglish (US)
Title of host publicationInternal Friction and Mechanical Spectroscopy
PublisherTrans Tech Publications Ltd
Pages69-74
Number of pages6
ISBN (Print)9783037853382
DOIs
StatePublished - 2012
Event16th International Conference on Internal Friction and Mechanical Spectroscopy, ICIFMS-16 - Lausanne, Switzerland
Duration: Jul 3 2011Jul 8 2011

Publication series

NameSolid State Phenomena
Volume184
ISSN (Print)1012-0394

Other

Other16th International Conference on Internal Friction and Mechanical Spectroscopy, ICIFMS-16
Country/TerritorySwitzerland
CityLausanne
Period7/3/117/8/11

Keywords

  • Binding energies
  • Carbon-vacancy interaction
  • Density functional theory
  • Magnetism

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Condensed Matter Physics

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