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

Journal Article · Mon Apr 07 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4870462· OSTI ID:22273667

Beyerlein, I. J. ^[1]

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1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

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.

• OSTI ID: 22273667
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL MODELS
DENSITY FUNCTIONAL METHOD
DISLOCATIONS
ELECTRONIC STRUCTURE
EQUILIBRIUM
FCC LATTICES
PLATINUM
STACKING FAULTS
SURFACES