Validation of an Embedded-Atom Copper Classical Potential via Bulk and Nanostructure Simulations

Abstract:

The validation of classical potentials for describing multicomponent materials in complex geometries and their high temperature structural modifications (disordering and melting) requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions, like it is the case of the embedded atom scheme. The present paper addresses the former task for an embedded atom potential for copper, namely the widely adopted parametrization by Zhou, through application to bulk, surface and nanocluster systems. It is found that the melting point is underestimated by 200 degrees with respect to experiment, but structural and temperature-dependent properties are otherwise faithfully reproduced.

• Periodical: Diffusion Foundations (Volume 12)
• Pages: 74-92
• DOI: https://doi.org/10.4028/www.scientific.net/DF.12.74
• Online since: September 2017
• Authors: Miroslaw Kozlowski, Daniele Scopece, Jolanta Janczak-Rusch, Lars P.H. Jeurgens, Rafał Leszek Abdank-Kozubski, Daniele Passerone
• Keywords: Classical Force Fields, Cluster Melting, Metals, Molecular Dynamics

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