Determining the chemical (dis)ordering behavior in materials such as high entropy alloys (HEAs), and ternary Laves phases is fundamental to... Show moreDetermining the chemical (dis)ordering behavior in materials such as high entropy alloys (HEAs), and ternary Laves phases is fundamental to developing structure-property relations that can be used as guiding principles for alloy design. A common obstacle in materials engineering is that an improvement of a material property comes at the expense of some other desirable properties. For example, trade-offs may be made between strength and ductility, or strength and density, etc. The large compositional and configuration space of possible HEAs, and Laves phases contain potential candidate materials with a balance of optimized properties and tunable structural and functional properties. However, fully exploring the large compositional and configurational space with experimental or even high-throughput Density Functional Theory (DFT) approaches is infeasible, and as of yet, predictive rules for phase stability and chemical (dis)order in HEAs, and Laves phases are still open questions.In this thesis, a HEA with chemical disorder, Al0.3CoCrFeNi, was studied using complementary experimental, DFT, and ML methods. The chemical disorder within the HEA resulted in a severely distorted lattice leading to a reduction in stiffness. Temperature dependence of chemical ordering behavior is studied in NbTaTiV and NbTaTiVZr HEAs using Monte Carlo (MC) simulations, which predicts short-range ordering (SRO) as well as short-range clustering (SRC) behavior in both HEAs. The compositional dependent behavior of substitutional ordering in two ternary Laves phases is evaluated and compared using cluster expansion (CE) models and Monte Carlo (MC) simulations. Show less
