Concentration dependent alloying behaviour of liquid GaAu

Liquid GaAu systems provide the possibility of developing dynamic and self-healing materials for a variety of applications, including catalysis. GaAu systems provide both dynamic capability by being liquid at just above room temperature, as a result of the Ga, and likely catalytic activity, resulting from the Au. While the formation of a Ga2Au intermetallic is known, the behaviours that result from lower Au concentrations within a liquid Ga solvent are hitherto unknown. Here, ab initio molecular dynamics are used to understand how different low concentrations of Au operate within a liquid Ga solvent. We determine that Au concentrations of between 15% Au wt and 25% Au wt will give rise to the highest abundance of stabilised single Au atoms.