Molecular statics simulation of dislocation pileup using quasicontinuum method

Karel Mikes; Ondřej Rokos; Ron H.J. Peerlings

doi:10.21495/91-8-553

Molecular statics simulation of dislocation pileup using quasicontinuum method

Karel Mikes, Ondřej Rokos, Ron H.J. Peerlings

Mechanics of Materials

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

Abstract

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 language	English
Title of host publication	Proceedings of the 24th International Conference Engineering Mechanics 2018
Place of Publication	Prague
Publisher	Institute of Theoretical and Applied Mechanics Academy of Sciences of the Czech Republic
Pages	553-556
Number of pages	4
ISBN (Electronic)	978-80-86246-91-8
ISBN (Print)	978-80-86246-88-8
DOIs	https://doi.org/10.21495/91-8-553
Publication status	Published - 2018
Event	24th International Conference Engineering Mechanics 2018 - Svratka, Czech Republic Duration: 14 May 2018 → 17 May 2018

Conference

Conference	24th International Conference Engineering Mechanics 2018
Country/Territory	Czech Republic
City	Svratka
Period	14/05/18 → 17/05/18

Keywords

atomistic simulation
molecular statics
QuasiContinuum
dislocation pileup

Access to Document

10.21495/91-8-553

Cite this

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title = "Molecular statics simulation of dislocation pileup using quasicontinuum method",

abstract = "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.",

keywords = "atomistic simulation, molecular statics, QuasiContinuum, dislocation pileup",

author = "Karel Mikes and Ond{\v r}ej Rokos and Peerlings, {Ron H.J.}",

year = "2018",

doi = "10.21495/91-8-553",

language = "English",

isbn = "978-80-86246-88-8",

pages = "553--556",

booktitle = "Proceedings of the 24th International Conference Engineering Mechanics 2018",

publisher = "Institute of Theoretical and Applied Mechanics Academy of Sciences of the Czech Republic",

note = "24th International Conference Engineering Mechanics 2018 ; Conference date: 14-05-2018 Through 17-05-2018",

}

Mikes, K, Rokos, O & Peerlings, RHJ 2018, Molecular statics simulation of dislocation pileup using quasicontinuum method. in Proceedings of the 24th International Conference Engineering Mechanics 2018. Institute of Theoretical and Applied Mechanics Academy of Sciences of the Czech Republic, Prague, pp. 553-556, 24th International Conference Engineering Mechanics 2018, Svratka, Czech Republic, 14/05/18. https://doi.org/10.21495/91-8-553

Molecular statics simulation of dislocation pileup using quasicontinuum method. / Mikes, Karel; Rokos, Ondřej ; Peerlings, Ron H.J.
Proceedings of the 24th International Conference Engineering Mechanics 2018. Prague: Institute of Theoretical and Applied Mechanics Academy of Sciences of the Czech Republic, 2018. p. 553-556.

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › Academic › peer-review

TY - GEN

T1 - Molecular statics simulation of dislocation pileup using quasicontinuum method

AU - Mikes, Karel

AU - Rokos, Ondřej

AU - Peerlings, Ron H.J.

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

KW - atomistic simulation

KW - molecular statics

KW - QuasiContinuum

KW - dislocation pileup

U2 - 10.21495/91-8-553

DO - 10.21495/91-8-553

M3 - Conference contribution

SN - 978-80-86246-88-8

SP - 553

EP - 556

BT - Proceedings of the 24th International Conference Engineering Mechanics 2018

PB - Institute of Theoretical and Applied Mechanics Academy of Sciences of the Czech Republic

CY - Prague

T2 - 24th International Conference Engineering Mechanics 2018

Y2 - 14 May 2018 through 17 May 2018

ER -

Molecular statics simulation of dislocation pileup using quasicontinuum method

Abstract

Conference

Keywords

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