Simulations of surface stress effects in nanoscale single crystals

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Zadin , V , Veske , M , Vigonski , S , Jansson , V , Muszynski , J , Parviainen , S , Aabloo , A & Djurabekova , F 2018 , ' Simulations of surface stress effects in nanoscale single crystals ' , Modelling and Simulation in Materials Science and Engineering , vol. 26 , no. 3 , 035006 . https://doi.org/10.1088/1361-651X/aaa928

Title: Simulations of surface stress effects in nanoscale single crystals
Author: Zadin, Vahur; Veske, Mihkel; Vigonski, Simon; Jansson, Ville; Muszynski, Johann; Parviainen, Stefan; Aabloo, Alvo; Djurabekova, Flyura
Contributor organization: Helsinki Institute of Physics
Department of Physics
Date: 2018-04
Language: eng
Number of pages: 18
Belongs to series: Modelling and Simulation in Materials Science and Engineering
ISSN: 0965-0393
DOI: https://doi.org/10.1088/1361-651X/aaa928
URI: http://hdl.handle.net/10138/240792
Abstract: Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields. Thermally activated processes, as well as plastic deformation caused by tensile stress due to an applied electric field, are usually not accessible by atomistic simulations because of the long time needed for these processes to occur. On the other hand, finite element methods, able to describe the process of plastic deformations in materials at realistic stresses, do not include surface properties. The latter are particularly important for the problems where the surface plays crucial role in the studied process, as for instance, in the case of plastic deformations at a nanovoid. In the current study by means of molecular dynamics (MD) and finite element simulations we analyse the stress distribution in single crystal copper containing a nanovoid buried deep under the surface. We have developed a methodology to incorporate the surface effects into the solid mechanics framework by utilizing elastic properties of crystals, pre-calculated using MD simulations. The method leads to computationally efficient stress calculations and can be easily implemented in commercially available finite element software, making it an attractive analysis tool.
Subject: 114 Physical sciences
molecular dynamics
finite element analysis
multiscale simulations
high electric fields
surface stress
MOLECULAR-DYNAMICS SIMULATIONS
SOLIDS
MODEL
Peer reviewed: Yes
Rights: unspecified
Usage restriction: openAccess
Self-archived version: acceptedVersion


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