CAREER: First-Principles Thermodynamics and Kinetics of Multi-Component Solids

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TECHNICAL SUMMARY:This CAREER award supports an integrated computational research and education program to develop a rigorous formalism to predict phase stability and diffusion in multi-component crystalline solids susceptible to both order-disorder phenomena and structural phase transformations. The PI aims to generate a theoretical and computational framework for the first principles prediction of phase stability, diffusion and phase transformation kinetics in alloys, oxides and semi-conducting compounds that are simultaneously susceptible to order-disorder reactions as well as structural transformations. This will open the way to a truly first-principles prediction of the thermodynamic properties of most technologically important multi-component solids. The elucidation of the coupling between configurational and anharmonic vibrational excitations will pave the way for the discovery of new phase-change materials for memory storage, electrochemically activated shape-memory materials and thermoelectrics optimized to have a low thermal conductivity. The development of a first-principles formalism for substitutional diffusion will allow a rigorous characterization of diffusion during phase transformations of multi-component solids and lead to a better understanding of degradation mechanisms in hetero-structures used in structural and micro-electronics applications. An additional outcome of this effort will be implementing the computer modeling capabilities in the form of user-friendly software for the first-principles prediction of thermodynamic and kinetic properties to serve the goals of both research and education. The project will connect existing computational power available to students with algorithms and modeling capabilities developed in the research effort to provide students with unprecedented access to user-friendly atomistic simulation software. Course development is undertaken to fulfill the educational benefit of this capability to solve real materials problems at the macroscopic length-scale. PI will be developing a novel undergraduate course that combines essential concepts and tools from solid-state physics with statistical mechanics with an emphasis on real materials. This course will cover the basics of solid-state physics and reinforce concepts by having students calculate and explore electronic properties with user-friendly ab initio electronic structure codes. The educational component will expand to cover elementary concepts of statistical mechanics and its role in coupling the Schroedinger equation to thermodynamics. This allows treatment of the partition function, thermodynamic averages and a statistical mechanical interpretation of entropy. To enhance the research experience students will apply the tools learned in class to a problem they design in material science.NON-TECHNICAL SUMMARY:This CAREER award supports an integrated computational research and education program to develop a rigorous formalism to predict stability and dynamics of crystalline materials. This PI aims to generate a theoretical and computational framework for the prediction of stability, diffusion and dynamics in alloys and other compounds starting from only the knowledge of the identity of the constitutent atoms. This opens the way to true prediction of the thermodynamic properties of most technologically important multi-component solids. The research paves the way for the discovery of new materials for memory storage, electrochemically activated shape-memory materials and thermoelectrics. An additional outcome of this effort will be software for the first-principles prediction of thermodynamic and kinetic properties to serve the goals of both research and education. Course development is undertaken to fulfill the educational benefit of this project. This includes developing a novel undergraduate course that combines essential concepts and tools from solid-state physics with statistical mechanics with an emphasis on real materials. This course will cover the basics of solid-state physics and reinforce concepts by having students calculate and explore electronic properties with user-friendly electronic structure codes. The educational component will expand to cover elementary concepts of statistical mechanics and its role in thermodynamics. To enhance the research experience students will apply the tools learned in class to a problem they design in material science.