Cu-Ag nanoparticle phase diagram estimated at the atomic level

What is it about?

The nanoparticle phase diagram of an immiscible system is studied at the atomic level. Cu–Ag clusters with sizes 1000 and 2000 atoms, resulting from a global minimum search and belonging to icosahedral and crystalline structural motifs, are considered. We present the statistical analysis of the effect of temperature on the solubility of the two elements based on Metropolis Monte Carlo simulations. We compare the thermal solubility inside the nanoparticles with the known bulk phase diagram.

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Why is it important?

Our results suggest that the relevance of bulk phase diagrams to nanoparticles is limited to cases where the internal stress distribution does not deviate very much from uniform (e.g. sufficiently large crystalline clusters). In the general case, the principle interdependence between partial phase compositions and the overall cluster composition in nanoparticle phase diagrams has to be taken into account.