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Mapping & Mainpulating Materials Phase Transformation Pathways

To design energy-relevant, complex, multicomponent materials and tailor their functionality, guide synthesis and characterization, we will develop and apply unique electronic-structure-based, thermodynamic techniques to quantify stability by mapping global solid-solid transformations (e.g., competing long-range order, LRO) and local structural instabilities (e.g., competing short-range order, SRO). We will extend Ames’ KKR-CPA methods to address doping, alloying, and disorder effects on key phenomena (e.g., spin-orbit, electron correlation, and excited states) to control behavior of intriguing quantum materials. Building on MECCA (KKR-CPA) framework, we will advance thermodynamic linear-response theory to predict SRO for coupled electronic, chemical, magnetic, and structural (displacive) fluctuations in multicomponent systems for direct comparison to experiments, and to reveal directly the electronic origin for tailoring properties. We will map transformation pathways, including those with magnetic and chemical disorder. Applications will be on novel and responsive materials, e.g., complex intermetallics (e.g. multicomponent magnets and high-entropy alloys), topological materials and iron-arsenide superconductors. Jointly, these innovative methods uniquely assess global and local materials stability between competing structures and synthesis routes, providing a direct means to predict, understand, tailor, and interpret properties in novel complex materials. The project will directly impact DOE-funded efforts focused on (1) diffraction measurements of correlations involving magnetism, structure, and excitations, as found in quantum materials and complex intermetallics; (2) thermodynamic and transport data; (3) synthesis, calorimetry, and phase stability; and (4) imaging of micro- and nano-scale structure – areas strongly represented at Ames Laboratory.  

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