Preferred nanocrystalline configurations in ternary and multicomponent alloys

Abstract

In nanocrystalline alloys, a range of configurations can have low energies when solute atoms have favorable interactions with interfaces. Whereas binary nanostructured alloys have been well studied, here we lay groundwork for the computational thermodynamic exploration of alloy configurations in multicomponent nanocrystalline alloys. Multicomponent nanostructured systems are shown to occupy a vast space, with many topological possibilities not accessible in binary systems, and where the large majority of interesting configurations will be missed by a regular solution approximation. We explore one interesting ternary case in which the first alloying element stabilizes grain boundaries, and the second forms nano-sized precipitates.