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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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Full text
- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1088/0965-0393/24/7/075003
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- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
no. 24,
edition 7,
pages 1 - 28,
ISSN: 0965-0393 - Language:
- English
- Publication year:
- 2016
- Bibliographic description:
- Winczewski S., Dziedzic J., Rybicki J.: Central-force decomposition of spline-based modified embedded atom method potential// MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. -Vol. 24, iss. 7 (2016), s.1-28
- DOI:
- Digital Object Identifier (open in new tab) 10.1088/0965-0393/24/7/075003
- Verified by:
- Gdańsk University of Technology
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