https://doi.org/10.1140/epjb/s10051-024-00819-9
Regular Article - Mesoscopic and Nanoscale Systems
A method to identify partial phase transitions of bimetallic clusters through inequivalent sites from molecular dynamic simulations
Facultad de Ciencias, Universidad Autónoma de San Luis Potosí, Av. Parque Chapultepec 1570, 78295, San Luis Potosí, SLP, Mexico
Received:
26
June
2024
Accepted:
1
November
2024
Published online:
7
December
2024
The atomistic structure of clusters dictates their chemical activity, and its understanding is crucial when synthesizing and using them, particularly when working at often needed finite temperatures. The structural evolution becomes more intricate when the system contains more than one type of atom, such as in the case of bimetallic nanoparticles. We analyze the thermal evolution of the clusters through a simple approach, using molecular dynamics simulations to calculate the centrosymmetry parameter of each of the atoms. The atoms are then grouped into inequivalent sites according to the values of the parameter. This method allows us to map distinctive regions of the cluster structure and analytically track the structural evolution of individual sites and constituent regions in relation to the temperature in clusters with arbitrary spatial and chemical order. We show its application in Au-Cu nanoclusters, where we found partial melting temperatures and segregation temperatures for a range of morphologies and chemical compositions. This method reveals, through a simple calculation, the internal structure of nanoclusters at select temperatures as way of analyzing their behavior, facilitating their design and use on thermal applications.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2024
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
