Theoretical and computational methods for nanoalloy structure and thermodynamics

Abstract Nanoalloys present quite complex energy landscapes, which can be studied by means of different approaches. The exploration of the nanoalloy energy landscapes requires the development of efficient computational methods. Here we review first the most used methods for determining the low-energy structures of nanoalloys, which are dominant in the low-temperature limit. Then we review the different approaches that are used to the theoretical study of the thermodynamics of nanoalloys, which include a series of models and simulation methods.