A high-throughput approach to establish the atomic mobility database in multicomponent alloy

In this report, the concept of diffusion multiple and the idea for evaluation of atomic mobilities directly from the composition profiles were combined to serve as a high-throughput approach to establish the atomic mobility database in multicomponent alloys. By treating the simulation of composition profiles with the composition-dependent coefficients as the forward problem, the inverse coefficient problem that aims to compute the atomic mobilities directly from concentration profiles can be postulated. In order to solve the inverse coefficient problem, the least square error method was employed to minimize the error between the simulated and the experimental composition profiles. A comprehensive optimization strategy with the combination of the global grid minimization and the gradient free algorithm was implemented to find a feasible and satisfactory solution to the inverse coefficient problem. After realized in an in-house code, the presently proposed high-throughput approach was successfully applied to build the atomic mobility database of a fictitious quaternary system.