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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.54: Poster
Montag, 17. März 2025, 18:30–20:30, P1
An atomistic study on the role of size and composition on the structural and thermodynamic properties of Al-Pd bimetallic nanoparticles during melting and solidification. — •Dario Gonzalo Escriba Quispe1, Justo Alcides Rojas Tapia1, and Gustavo Cuba Supanta1,2 — 1Universidad Nacional Mayor de San Marcos, Lima, Peru — 2Universidad Privada del Norte, Lima, Peru
Bimetallic nanoparticles (NPs) of Al-Pd exhibit structurally complex phases, as well as quasicrystalline approximants to the Al-Mn-Pd system, which, combined with their controversial and complex phase diagram, makes them an interesting subject of study. In this work, using molecular dynamics, the structural and thermodynamic properties of Al(x)Pd(100-x) NPs at different sizes and compositions are calculated.
The processes of melting and solidification are simulated using the open-source LAMMPS package and a MEAM-type potential. It was found, through the calculation of heat capacity, that the melting temperature and size of AlPd, Al2Pd5, and Al1Pd4 NPs follow a linear behavior, in agreement with the scaling law. Additionally, the RDF graphs of AlPd NPs show that it is an ordered intermetallic compound, with structural parameters such as the crystal structure and lattice parameter matching those reported experimentally. The Al1Pd4 nanoalloy was explored, where it was found that the NP has an icosahedral shape. However, the atoms exhibit internal ordering with regions showing FCC and HCP crystal structures. Finally, other additional results such as MSD, common neighbor analysis (CNA), the Warren-Cowley parameter, excess energy, and phonon dispersion are presented.
Keywords: Molecular Dynamics; Bimetallic Nanoparticles; Al-Pd; Thermodynamic Properties; Structural Properties