FPU2025-Simulation of high entropy materials

High entropy materials are characterized by a composition of five or more elements stabilized in a single-phase solid solution instead of multiple phases. This high entropy configuration has already demonstrated to give rise to unique thermal and mechanical properties that improve the performance of known materials. An intriguing and yet unexplored field is the ability of such configurations to tune and improve electronic and magnetic properties. Our research proposal has two aims: first, to investigate the fundamental electronic properties of specific high entropy materials in order to improve specific features, such as conductivity, magnetization or coercivity; second, to analyze in detail the origin of the modifications induced by the high entropy configurations, in order to provide fingerprints that enable the distinction between disorder and high entropy. To reach these objectives, we will depart from ab initio simulations based on the density functional theory of the most simple configurations, gradually increasing the complexity of the structures and the balance between local and long-range disorder by means of high throughput and artificial intelligence methods. Calculations will be performed in HPC (High Performance Computing) infrastructures and in close collaboration with experimental groups.