Phase-field-based calculations of the disregistry fields of static extended dislocations in FCC metals

Xu, Shuozhi; Mianroodi, Jaber R.; Hunter, Abigail; Beyerlein, Irene Jane; Svendsen, Bob

doi:10.1080/14786435.2019.1582850

Title: Phase-field-based calculations of the disregistry fields of static extended dislocations in FCC metals

Journal Article · Wed Feb 27 00:00:00 EST 2019 · Philosophical Magazine (2003, Print)

DOI:https://doi.org/10.1080/14786435.2019.1582850· OSTI ID:1544678

^[1]; Mianroodi, Jaber R. ^[2];

^[3]; Beyerlein, Irene Jane ^[1]; Svendsen, Bob ^[2]

Univ. of California, Santa Barbara, CA (United States)
Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf (Germany); RWTH Aachen Univ. (Germany)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

In the continuum context, the displacements of atoms induced by a dislocation can be approximated by a continuum disregistry field. In this paper, two phase-field (PF)-based approaches and their variants are employed to calculate the disregistry fields of static, extended dislocations of pure edge and pure screw character in two face-centred cubic metals: Au and Al, which have distinct stable stacking fault energy and elastic anisotropy. A new truncated Fourier series form is developed to approximate the generalised stacking fault energy (GSFE) surface, which shows significant improvement over the previously employed Fourier series form. By measuring the intrinsic stacking fault (ISF) width and partial dislocation core size in different ways, the PF-based disregistry fields are quantitatively compared against those predicted by molecular statics. In particular, two new measures for the ISF widths are proposed and shown to overcome drawbacks of the more commonly used standards in the literature. Our calculations also show that continuum formulation of the elastic energy and the GSFE for a homogeneous surface can successfully characterise the core structure. Finally, our comparisons highlight the significance of including the gradient energy in the free energy formulation when an accurate description of the dislocation core structure is desired.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 1544678

Report Number(s):: LA-UR-18-27291

Journal Information:: Philosophical Magazine (2003, Print), Vol. 99, Issue 11; ISSN 1478-6435

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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Density functional theory calculations of generalized stacking fault energy surfaces for eight face-centered cubic transition metals Su, Yanqing; Xu, Shuozhi; Beyerlein, Irene J. Journal of Applied Physics, Vol. 126, Issue 10 https://doi.org/10.1063/1.5115282	journal	September 2019

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