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Title: The core structure of dislocations and their relationship to the material γ-surface

Using a density functional theory-phase field dislocation dynamics model, we reveal a strong inverse relationship between the dislocation equilibrium core width and the normalized intrinsic stacking fault energy for nine face centered cubic (fcc) metals, in quantitative agreement with experiments but not with conventional continuum models. In addition, we show that due to an anomalous feature in its γ-surface, platinum has a fundamentally different core structure and a much wider equilibrium core width than expected. Based on ab initio electronic structure calculations, we attribute this anomaly to distinct differences in the directionality of charge transfer in platinum.
Authors:
 [1] ;  [2] ;  [3]
  1. X Computational Physics Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
  2. Department of Material Science and Engineering, Iowa State University, Ames, Iowa 50011 (United States)
  3. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
Publication Date:
OSTI Identifier:
22273667
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CRYSTAL MODELS; DENSITY FUNCTIONAL METHOD; DISLOCATIONS; ELECTRONIC STRUCTURE; EQUILIBRIUM; FCC LATTICES; PLATINUM; STACKING FAULTS; SURFACES