Simulating Structural Transformation of a Cu₁₅₅₃ Nanoparticle on Heating at Atomic Scale

Abstract:

By means of molecular dynamics simulations within the framework of embedded atom method, we observe the structural transformation of a Cu nanoparticle containing 1553 atoms at atomic scale on a heating series from 350K to 1200K at an increment of 50K. With increasing the temperature, the structural changes result in apparent increases in internal energy. Pair distribution functions (PDFs) and pair analysis (PA) technique as well as the atom packing at different temperatures are used to identify the local structural patterns during the melting of this particle.

• Periodical: Materials Science Forum (Volume 817)
• Pages: 736-739
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.817.736
• Online since: April 2015
• Authors: Jing Zhang*, Peng Yu
• Keywords: Melting, Molecular Dynamics, Nanoparticle, Phase Transformation

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