Simulations of surface stress effects in nanoscale single crystals

Vahur Zadin, Mihkel Veske, Simon Vigonski, Ville Jansson, Johann Muszynski, Stefan Parviainen, Alvo Aabloo, Flyura Djurabekova

Research output: Contribution to journalArticleScientificpeer-review

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.
Original languageEnglish
Article number035006
JournalModelling and Simulation in Materials Science and Engineering
Volume26
Issue number3
Number of pages18
ISSN0965-0393
DOIs
Publication statusPublished - Apr 2018
MoE publication typeA1 Journal article-refereed

Fields of Science

  • 114 Physical sciences
  • molecular dynamics
  • finite element analysis
  • multiscale simulations
  • high electric fields
  • surface stress
  • MOLECULAR-DYNAMICS SIMULATIONS
  • SOLIDS
  • MODEL

Cite this

Zadin, Vahur ; Veske, Mihkel ; Vigonski, Simon ; Jansson, Ville ; Muszynski, Johann ; Parviainen, Stefan ; Aabloo, Alvo ; Djurabekova, Flyura. / Simulations of surface stress effects in nanoscale single crystals. In: Modelling and Simulation in Materials Science and Engineering. 2018 ; Vol. 26, No. 3.
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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.",
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Simulations of surface stress effects in nanoscale single crystals. / Zadin, Vahur; Veske, Mihkel; Vigonski, Simon; Jansson, Ville; Muszynski, Johann ; Parviainen, Stefan; Aabloo, Alvo; Djurabekova, Flyura.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 26, No. 3, 035006, 04.2018.

Research output: Contribution to journalArticleScientificpeer-review

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T1 - Simulations of surface stress effects in nanoscale single crystals

AU - Zadin, Vahur

AU - Veske, Mihkel

AU - Vigonski, Simon

AU - Jansson, Ville

AU - Muszynski, Johann

AU - Parviainen, Stefan

AU - Aabloo, Alvo

AU - Djurabekova, Flyura

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N2 - 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.

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