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Phase diagrams are the most reliable way of predicting phase changes in asystem. In this work, we create the phase diagram of the Ga(20-x)Al(x)+bimetallic cluster system, for which the monometallic clusters displaygreater-than- bulk melting behaviour. Employing first-principlesBorn-Oppenheimer molecular dynamics in the microcanonical ensemble, we describethe solid-liquid-like phase transition in two distinct compositions Ga11Al9+and Ga3Al17+. The clusters show peaks in specific heat at 824 K and 922 Krespectively which is above the corresponding bulk alloy melting temperatures.Mean squared displacements, diffusion coefficients and atoms-in-moleculesanalysis emphasise the differences between the environments of the internal andsurface atoms. An Arrhenius-like description of the 'ease' with which internaland surface sites (or atoms) can exchange positions with temperature is used toquantify the greater-than-bulk melting character which corroborates the view ofa Ga(20-x)Al(x)+ cluster being a remnant of the corresponding bulk alloymaterial with additional characteristics specific to its size and composition.

Characterizing the greater-than-bulk melting behaviour of Ga-Al nanoalloys