White, T. G., Tikku, A., Alves Silva, M. F. et al. (3 more authors) (2017) Identifying deformation mechanisms in molecular dynamics simulations of laser shocked matter. Journal of Computational Physics. pp. 16-24. ISSN 0021-9991
Abstract
In this paper we demonstrate a new post-processing technique that allows straightforward identification of deformation mechanisms in molecular dynamics simulations. We utilise reciprocal space methods by calculating a per-atom structure factor (PASF) to visualise changes in volume, orientation and structure, thus allowing unambiguous discrimination between key deformation/relaxation mechanisms such as uniaxial strain, twinning and structural phase transformations. The full 3-D PASF is reduced to a 2-D representation by taking only those points which lie on the surface of an ellipsoid passing through the nearest reciprocal lattice points. Projecting this 2-D representation onto the set of spherical harmonics allows for a numerical characterisation of the system state that easily captures various plastic deformation mechanisms that have been historically difficult to identify. The technique is used to successfully classify high temperature twinning rotations in shock compressed tantalum and to identify the α to ω phase transition in group-IV hcp metals.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | ©2017 Elsevier Inc. All rights reserved. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. |
Keywords: | Molecular dynamics,Plasticity,Shock waves,Structure identification,Twinning |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 21 Sep 2017 10:45 |
Last Modified: | 16 Oct 2024 14:03 |
Published Version: | https://doi.org/10.1016/j.jcp.2017.08.040 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1016/j.jcp.2017.08.040 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:121529 |