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Title: Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate

Abstract

Here we use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based approach, we estimate the core size of a perfect screw dislocation to be ≈ 7 |b|, which is considerably larger than previous estimates of 1–3 |b| based on displacement fields. The perfect screw upon structural relaxation dissociates into two Shockley partials with partial separation distances of 8.2 Å and 6.6 Å measured from the screw and edge component differential displacement plots, respectively. Similar to a previous electronic structure study on edge dislocation, we find that the core energy of the relaxed screw dislocation is not a constant, but strongly dependent on macroscopic deformations. Next, we use the edge and screw dislocation core energetics data with physically reasonable assumptions to develop a continuum energetics model for an aggregate of dislocations that accounts for the core energy dependence on macroscopic deformations. Further, we use this energetics model in a discrete dislocation network, and from the variations of the core energy with respect to the nodal positions of the network, we obtain the nodal core force which can directly be incorporated into discrete dislocationmore » dynamics frameworks. We analyze and classify the nodal core force into three different contributions based on their decay behavior. Two of these contributions to the core force, both arising from the core energy dependence on macroscopic deformations, are not accounted for in currently used discrete dislocation dynamics models which assume the core energy to be a constant excepting for its dependence on the dislocation line orientation. Using case studies involving simple dislocation structures, we demonstrate that the contribution to the core force from the core energy dependence on macroscopic deformations can be significant in comparison to the elastic Peach–Koehler force even up to distances of 10–15 nm between dislocation structures. Thus, these core effects, whose origins are in the electronic structure of the dislocation core, can play an important role in influencing dislocation-dislocation interactions to much larger distances than considered heretofore.« less

Authors:
 [1];  [1]
  1. University of Michigan, Ann Arbor, MI (United States)
Publication Date:
Research Org.:
Univ. of Michigan, Ann Arbor, MI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF); USDOE
OSTI Identifier:
1534001
Alternate Identifier(s):
OSTI ID: 1398628
Grant/Contract Number:  
SC0008637; AC02-05CH11231; ACI-1053575
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the Mechanics and Physics of Solids
Additional Journal Information:
Journal Volume: 104; Journal Issue: C; Journal ID: ISSN 0022-5096
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Das, Sambit, and Gavini, Vikram. Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate. United States: N. p., 2017. Web. doi:10.1016/j.jmps.2017.03.010.
Das, Sambit, & Gavini, Vikram. Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate. United States. https://doi.org/10.1016/j.jmps.2017.03.010
Das, Sambit, and Gavini, Vikram. Tue . "Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate". United States. https://doi.org/10.1016/j.jmps.2017.03.010. https://www.osti.gov/servlets/purl/1534001.
@article{osti_1534001,
title = {Electronic structure study of screw dislocation core energetics in Aluminum and core energetics informed forces in a dislocation aggregate},
author = {Das, Sambit and Gavini, Vikram},
abstractNote = {Here we use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based approach, we estimate the core size of a perfect screw dislocation to be ≈ 7 |b|, which is considerably larger than previous estimates of 1–3 |b| based on displacement fields. The perfect screw upon structural relaxation dissociates into two Shockley partials with partial separation distances of 8.2 Å and 6.6 Å measured from the screw and edge component differential displacement plots, respectively. Similar to a previous electronic structure study on edge dislocation, we find that the core energy of the relaxed screw dislocation is not a constant, but strongly dependent on macroscopic deformations. Next, we use the edge and screw dislocation core energetics data with physically reasonable assumptions to develop a continuum energetics model for an aggregate of dislocations that accounts for the core energy dependence on macroscopic deformations. Further, we use this energetics model in a discrete dislocation network, and from the variations of the core energy with respect to the nodal positions of the network, we obtain the nodal core force which can directly be incorporated into discrete dislocation dynamics frameworks. We analyze and classify the nodal core force into three different contributions based on their decay behavior. Two of these contributions to the core force, both arising from the core energy dependence on macroscopic deformations, are not accounted for in currently used discrete dislocation dynamics models which assume the core energy to be a constant excepting for its dependence on the dislocation line orientation. Using case studies involving simple dislocation structures, we demonstrate that the contribution to the core force from the core energy dependence on macroscopic deformations can be significant in comparison to the elastic Peach–Koehler force even up to distances of 10–15 nm between dislocation structures. Thus, these core effects, whose origins are in the electronic structure of the dislocation core, can play an important role in influencing dislocation-dislocation interactions to much larger distances than considered heretofore.},
doi = {10.1016/j.jmps.2017.03.010},
journal = {Journal of the Mechanics and Physics of Solids},
number = C,
volume = 104,
place = {United States},
year = {Tue Mar 21 00:00:00 EDT 2017},
month = {Tue Mar 21 00:00:00 EDT 2017}
}

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Cited by: 16 works
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Works referencing / citing this record:

A computational approach towards modelling dislocation transmission across phase boundary
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