Theoretical Investigations of High-Entropy Alloys

Abstract: High-entropy alloys (HEAs) are composed of multi-principal elements with equal or near-equal concentrations, which open up a vast compositional space for alloy design. Based on first-principle theory, we focus on the fundamental characteristics of the reported HEAs, as well as on the optimization and prediction of alternative HEAs with promising technological applications.The ab initio calculations presented in the thesis confirm and predict the relatively structural stability of different HEAs, and discuss the composition and temperature-induced phase transformations. The elastic behavior of several HEAs are evaluated through the single-crystal and polycrystalline elastic moduli by making use of a series of phenomenological models. The competition between dislocation full slip, twinning, and martensitic transformation during plastic deformation of HEAs with face-centered cubic phase are analyzed by studying the generalized stacking fault energy. The magnetic moments and magnetic exchange interactions for selected HEAs are calculated, and then applied in the Heisenberg Hamiltonian model in connection with Monte-Carlo simulations to get further insight into the magnetic characteristics including Curie point. The Debye-Grüneisen model is used to estimate the temperature variation of the thermal expansion coefficient.This work provides specific theoretical points of view to try to understand the intrinsic physical mechanisms behind the observed complex behavior in multi-component systems, and reveals some opportunities for designing and optimizing the properties of materials