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Journal of Materials Science
Published in: Journal of Materials Science 14/2021

04-02-2021 | Computation & theory

Constant twist rate response of symmetric and asymmetric Σ5 aluminium tilt grain boundaries: molecular dynamics study of deformation processes

Authors: B. S. K. Gargeya, Pokula Narendra Babu, Snehanshu Pal

Published in: Journal of Materials Science | Issue 14/2021

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Abstract

Room temperature torsional deformation behaviour of bicrystal aluminium specimens (corresponding to Σ5 family) is studied by the application of constant twist rate using molecular dynamics simulations by employing the (embedded atom method) EAM potential. To simulate the torsional loading, periodic boundary condition is employed in x-direction, whereas shrink-wrapped boundary condition is applied in y- and z-directions. A constant twist rate of 1°/ps has been applied at either end of the samples in opposite directions. The variation of potential energy as a function of relative rotation between the ends of the specimen is recorded. The evolution of different types of dislocation and characteristics behaviour due to interactions among dislocations during deformation has been analysed. The populations of Shockley partial dislocations, dislocation loops, dislocation locks, and dislocation junctions increase as the torsional deformation progresses. The structural variations occurred in the specimen are explained with the aid of defect evolutions (such as vacancies population and amorphous atoms percentage as a function of torsion angle), and the grain boundary migration and grain rotation processes are described with atomic snapshots. Additionally, we have tried to correlate trends between grain boundary energy and various deformation mechanisms.
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Appendix
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Metadata
Title
Constant twist rate response of symmetric and asymmetric Σ5 aluminium tilt grain boundaries: molecular dynamics study of deformation processes
Authors
B. S. K. Gargeya
Pokula Narendra Babu
Snehanshu Pal
Publication date
04-02-2021
Publisher
Springer US
Published in
Journal of Materials Science / Issue 14/2021
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-021-05826-0

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