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Issue 42, 2015
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Multiscale approach for studying melting transitions in CuPt nanoparticles

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Abstract

A multiscale approach, based on the combination of CALPHAD and molecular dynamics (MD) simulation, is applied in order to understand the melting transition taking place in CuPt nanoalloys. We found that in systems containing up to 1000 atoms, the morphology adopted by the nanoparticles causes the icosahedral CuPt to melt at temperatures 100 K below that of the other morphologies, if the chemical composition contains less than 30% of Pt. We show that the solid-to-liquid transition in CuPt nanoparticles of a radius equal to or greater than 3 nm could be studied using classical tools.

Graphical abstract: Multiscale approach for studying melting transitions in CuPt nanoparticles

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Article information


Submitted
22 Feb 2015
Accepted
07 May 2015
First published
14 May 2015

Phys. Chem. Chem. Phys., 2015,17, 28364-28371
Article type
Paper
Author version available

Multiscale approach for studying melting transitions in CuPt nanoparticles

L. Pavan, F. Baletto and R. Novakovic, Phys. Chem. Chem. Phys., 2015, 17, 28364
DOI: 10.1039/C5CP01096A

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