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Central-force decomposition of spline-based modified embedded atom method potential

Central-force decomposition of spline-based modified embedded atom method potential
Central-force decomposition of spline-based modified embedded atom method potential
Central-force decompositions are fundamental to the calculation of stress fields in atomic systems by means of Hardy stress. We derive expressions for a central-force decomposition of the spline-based modified embedded atom method (s-MEAM) potential. The expressions are subsequently simplified to a form that can be readily used in molecular-dynamics simulations, enabling the calculation of the spatial distribution of stress in systems treated with this novel class of empirical potentials. We briefly discuss the properties of the obtained decomposition and highlight further computational techniques that can be expected to benefit from the results of this work. To demonstrate the practicability of the derived expressions, we apply them to calculate stress fields due to an edge dislocation in bcc Mo, comparing their predictions to those of linear elasticity theory.
central-force decomposition, atomic stress, embedded atom method, molecular dynamics, empirical potentials
0965-0393
1-27
Winczewski, S.
092e2033-f03b-4442-b7b0-1fde6e0a5ea0
Dziedzic, J.
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Rybicki, J.
3e50208a-c173-49c0-9e24-0eb331637733
Winczewski, S.
092e2033-f03b-4442-b7b0-1fde6e0a5ea0
Dziedzic, J.
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Rybicki, J.
3e50208a-c173-49c0-9e24-0eb331637733

Winczewski, S., Dziedzic, J. and Rybicki, J. (2016) Central-force decomposition of spline-based modified embedded atom method potential. Modelling and Simulation in Materials Science and Engineering, 24 (75003), 1-27. (doi:10.1088/0965-0393/24/7/075003).

Record type: Article

Abstract

Central-force decompositions are fundamental to the calculation of stress fields in atomic systems by means of Hardy stress. We derive expressions for a central-force decomposition of the spline-based modified embedded atom method (s-MEAM) potential. The expressions are subsequently simplified to a form that can be readily used in molecular-dynamics simulations, enabling the calculation of the spatial distribution of stress in systems treated with this novel class of empirical potentials. We briefly discuss the properties of the obtained decomposition and highlight further computational techniques that can be expected to benefit from the results of this work. To demonstrate the practicability of the derived expressions, we apply them to calculate stress fields due to an edge dislocation in bcc Mo, comparing their predictions to those of linear elasticity theory.

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CFD_for_sMEAM_RG.pdf - Accepted Manuscript
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Accepted/In Press date: 12 August 2016
e-pub ahead of print date: 9 September 2016
Published date: 9 September 2016
Keywords: central-force decomposition, atomic stress, embedded atom method, molecular dynamics, empirical potentials
Organisations: Chemistry

Identifiers

Local EPrints ID: 401069
URI: http://eprints.soton.ac.uk/id/eprint/401069
ISSN: 0965-0393
PURE UUID: 0cb860b6-20e1-4442-962a-fb8a77a54506
ORCID for J. Dziedzic: ORCID iD orcid.org/0000-0003-4786-372X

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Date deposited: 04 Oct 2016 09:39
Last modified: 07 Oct 2020 05:12

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Contributors

Author: S. Winczewski
Author: J. Dziedzic ORCID iD
Author: J. Rybicki

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