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Journal of Materials Science
Published in: Journal of Materials Science 17/2015

01-09-2015 | Original Paper

Development of a tight-binding model for Cu and its application to a Cu-heat-sink under irradiation

Authors: Wenyi Ding, Haiyan He, Bicai Pan

Published in: Journal of Materials Science | Issue 17/2015

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Abstract

An environment-dependent tight-binding potential model for copper within the framework of quantum theory is developed. Our benchmark calculations indicate that this model has good performance in describing the elastic property, the stability and the vibrational property of bulk copper, as well as in handling the clusters, the surfaces and the defective Cu systems. By combining this model with molecular dynamics, we study how the evolution of structural defects arising from the irradiation of the energetic particles influences the mechanical and the thermal properties of the copper-heat-sinks in fusion reactors. Based on our simulations, the heat blockade in the irradiated Cu-heat-sinks is predicted. This finding is valuable for the development of wall materials in fusion reactors.
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Metadata
Title
Development of a tight-binding model for Cu and its application to a Cu-heat-sink under irradiation
Authors
Wenyi Ding
Haiyan He
Bicai Pan
Publication date
01-09-2015
Publisher
Springer US
Published in
Journal of Materials Science / Issue 17/2015
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-015-9097-7

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