High entropy alloys have attracted extensive attention from the materials science community due to their unusual properties and promising technological applications. In particular, a large effort has focused on predicting the stability of these alloys and ultimately predicting which combinations of elements would form a single-phase solid solution. This talk will provide some insight into the issues of predicting the stability of these systems and to discuss the importance of electronic structure calculations, and how these can be used to further understand these intriguing materials. In particular, new developments aimed to improve the enthalpy matrix method, which include the calculation of the enthalpy of mixing of binary solid solutions, will be discussed.
This work is primarily supported by the U.S. DOE, BES, MSED.