Thermodynamics of CuPt nanoalloys.

ABSTRACT: The control of structural and chemical transitions in bimetallic nanoalloys at finite temperatures is one of the challenges for their use in advanced applications. Comparing Nested Sampling and Molecular Dynamics simulations, we investigate the phase changes of CuPt nanoalloys with the aim to elucidate the role of kinetic effects during their solidification and melting processes. We find that the quasi-thermodynamic limit for the nucleation of (CuPt)₃₀₉ is 965 ± 10 K, but its prediction is increasingly underestimated when the system is cooled faster than 10⁹ K/s. The solidified nanoparticles, classified following a novel tool based on Steinhardt parameters and the relative orientation of characteristic atomic environments, are then heated back to their liquid phase. W

SUBMITTER: Rossi K 

PROVIDER: S-EPMC6002547 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature