PD-MPEA · Phase Diagram of MultiPrincipal Element Alloys

MultiPrincipal Element Alloys (MPEA) have emerged as a novel class of materials with broad potential applications in engineering fields due to their unprecedented properties. The phase diagrams, essential for designing these alloys, have been traditionally obtained through costly experiments and Calphad calculations based on semi-empirical functions. In this project, a novel methodology is presented to determine the phase diagrams of MPEA by combining the first principles calculations and the Calphad methodology. The strategy is based on two main pillars. Firstly, first principles calculations based on density functional theory in combination with the cluster expansion formalism and Monte Carlo simulations will be used to determine the Gibbs free energies of binaries and ternaries alloys including the contributions of configurational, vibrational and magnetic entropy. Secondly, this information will be used as input to create thermodynamic databases that will be used to predict the phase diagrams of MPEA following the Calphad methodology. This strategy will be demonstrated in NiCrCo and NiCrCoFe MPEAs. The approach developed in this proposal will provide a roadmap to calculate accurate phase diagrams of any MPEA, a fundamental step to optimize the performance of these alloys and accelerate their introduction into the market. The applicant will transfer her expertise and international connection in the field of thermodynamic modelling through Calphad to the host institute. She will work with researchers of the host institution to prompt new areas of research that can attract new funding and receive regular training on transferable skills. All these activities will enlarge her portfolio of skills and will ensure further development of her career.