IMX Seminar Series - Computational tools for the ab-initio design of advanced structural materials

Modern manufacturing processes often exploit phase transformations to tune material properties in technological applications ranging from aerospace materials to energy storage and automotive applications. For instance, the formation of precipitate phases within a disordered matrix enhances mechanical strength and creep resistance. However, the development of novel processing techniques and improved alloy chemistries is limited by the lack of phenomenological models that accurately describe the high-temperature behavior of these materials. At the atomistic scale, these models must capture a range of structural and chemical disorder. Atomistic models can then be coupled with statistical mechanics techniques to derive thermodynamic, kinetic and chemo-mechanical descriptions of materials. These quantities serve as essential ingredients to meso and continuum scale theories, such as phase field models, that describe phase transformations and microstructure evolution. In this talk, I will highlight recent theoretical advances that enable the rigorous coarse-graining of electronic structure calculations through statistical mechanics techniques. I will also demonstrate how these techniques can be used to design lightweight structural alloys and high-temperature aerospace alloys.