2022/05/30 by Alexis Front, Front, Alexis, Djahid Oucheriah +5
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Theoretical and Computational Physics #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.2205.15103
openalex publication_date 2022/05/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
At the nanoscale, materials exhibit unique properties that differ greatly from those of the bulk state. In the case of AgxPt1-x nanoalloys, we aimed to study the solid-liquid transition of nanoparticles of different sizes and compositions. This system is particularly interesting since Pt has a high melting point (2041 K compare to 1035 K for Ag) which could keep the nanoparticle solid during different catalytic reactions at relatively high temperatures, such as we need in the growth of nanotubes. We performed atomic scale simulations using semi-empirical potential implemented in a Monte Carlo code at constant temperature and chemical composition in canonical ensemble. We observed that the melting temperature decreases with the size (pure systems and alloys) and the composition. We show that the melting systematically passes through an intermediate stage with a crystalline core (pure platinum or mixed PtAg depending on the composition) and a pure silver liquid skin, which strongly questions the idea of having a faceted solid particle in catalytic reactions for carbon nanotubes synthesis.