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

Abstract

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.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3];  [1];  [2]
  1. Univ. of California, Santa Barbara, CA (United States)
  2. Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf (Germany); RWTH Aachen Univ. (Germany)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1544678
Report Number(s):
LA-UR-18-27291
Journal ID: ISSN 1478-6435
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Accepted Manuscript
Journal Name:
Philosophical Magazine (2003, Print)
Additional Journal Information:
Journal Name: Philosophical Magazine (2003, Print); Journal Volume: 99; Journal Issue: 11; Journal ID: ISSN 1478-6435
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Phase field; molecular statics; extended dislocation; intrinsic stacking fault

Citation Formats

Xu, Shuozhi, Mianroodi, Jaber R., Hunter, Abigail, Beyerlein, Irene Jane, and Svendsen, Bob. Phase-field-based calculations of the disregistry fields of static extended dislocations in FCC metals. United States: N. p., 2019. Web. doi:10.1080/14786435.2019.1582850.
Xu, Shuozhi, Mianroodi, Jaber R., Hunter, Abigail, Beyerlein, Irene Jane, & Svendsen, Bob. Phase-field-based calculations of the disregistry fields of static extended dislocations in FCC metals. United States. https://doi.org/10.1080/14786435.2019.1582850
Xu, Shuozhi, Mianroodi, Jaber R., Hunter, Abigail, Beyerlein, Irene Jane, and Svendsen, Bob. Wed . "Phase-field-based calculations of the disregistry fields of static extended dislocations in FCC metals". United States. https://doi.org/10.1080/14786435.2019.1582850. https://www.osti.gov/servlets/purl/1544678.
@article{osti_1544678,
title = {Phase-field-based calculations of the disregistry fields of static extended dislocations in FCC metals},
author = {Xu, Shuozhi and Mianroodi, Jaber R. and Hunter, Abigail and Beyerlein, Irene Jane and Svendsen, Bob},
abstractNote = {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.},
doi = {10.1080/14786435.2019.1582850},
journal = {Philosophical Magazine (2003, Print)},
number = 11,
volume = 99,
place = {United States},
year = {Wed Feb 27 00:00:00 EST 2019},
month = {Wed Feb 27 00:00:00 EST 2019}
}

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