The injection of a screw dislocation into a crystal: atomistics vs. continuum elastodynamics

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Title: The injection of a screw dislocation into a crystal: atomistics vs. continuum elastodynamics
Authors: Jonas Verschueren
Gurrutxaga Lerma, B
Balint, DS
Dini, D
Sutton, AP
Item Type: Journal Article
Abstract: The injection (creation) process of a straight screw dislocation is compared atomistically with elastodynamic continuum theory. A method for injecting quiescent screw dislocations into a crystal of tungsten is simulated using non-equilibrium molecular dynamics. The resulting stress fields are compared to the those of elastodynamic solutions for the injection of a quiescent screw dislocation. A number of differences are found: a plane wave emission is observed to emanate from the whole surface of the cut used to create the dislocation, affecting the displacement field along the dislocation line (z), and introducing displacement field components perpendicular to the line (along x and y). It is argued that, in part, this emission is the result of the finite time required to inject the dislocation, whereby the atoms in the cut surface must temporarily be displaced to unstable positions in order to produce the required slip. By modelling this process in the continuum it is shown that the displacements components normal to the dislocation line arise from transient displacements of atoms in the cut surface parallel to x and y. It is shown that once these displacements are included in the elastodynamic continuum formulation the plane wave emission in uz is correctly captured. A detailed comparison between the atomistic and continuum models is then offered, showing that the main atomistic features can also be captured in the continuum.
Issue Date: 14-Oct-2016
Date of Acceptance: 10-Oct-2016
ISSN: 1873-4782
Publisher: Elsevier
Start Page: 366
End Page: 389
Journal / Book Title: Journal of the Mechanics and Physics of Solids
Volume: 98
Copyright Statement: © 2016 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Engineering and Physical Sciences Research Council
Funder's Grant Number: N/A
Keywords: Mechanical Engineering & Transports
01 Mathematical Sciences
02 Physical Sciences
09 Engineering
Publication Status: Published
Appears in Collections:Faculty of Engineering
Condensed Matter Theory
Mechanical Engineering
Faculty of Natural Sciences

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