Molecular statics simulation of dislocation pileup using quasicontinuum method

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In this contribution, accuracy of the QuasiContinuum (QC) methodology is studied for the case of dislocation pileup against an impenetrable obstacle in two-dimensional hexagonal lattices. To this end, a simplified shear test with a predetermined horizontal glide plane and next-to-nearest interactions described by the Lennard-Jones potential is adopted. The full molecular statics solution is computed, which is compared to two different QC simulations in terms of spatial positioning of individual dislocations along the glide plane, corresponding disregistry profiles, and dislocation core structures.
Original languageEnglish
Title of host publicationProceedings of the 24th International Conference Engineering Mechanics 2018
Place of PublicationPrague
PublisherInstitute of Theoretical and Applied Mechanics Academy of Sciences of the Czech Republic
Number of pages4
ISBN (Electronic)978-80-86246-91-8
ISBN (Print)978-80-86246-88-8
Publication statusPublished - 2018
Event24th International Conference Engineering Mechanics 2018 - Svratka, Czech Republic
Duration: 14 May 201817 May 2018


Conference24th International Conference Engineering Mechanics 2018
CountryCzech Republic


  • atomistic simulation
  • molecular statics
  • QuasiContinuum
  • dislocation pileup

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