IMX Talks - Computational tools for the design of advanced structural materials

Modern structural materials used in aerospace and automotive applications exploit phase transformations to tune material properties. For instance, the formation of precipitate phases within a disordered matrix enhances mechanical strength and creep resistance. The design and discovery of new structural alloys and processing routes is limited at the macro-scale by the lack of rigorous phenomenology and at the atomistic scale by our understanding of phenomena such as nucleation, diffusion and deformation.
In this talk I will illustrate how first-principles electronic structure calculations coupled with statistical mechanics techniques can be used to inform design choices across length scales. At the atomistic scale, I will elucidate the role of order-disorder and structural phase transformations in designing lightweight magnesium alloys and high-temperature refractory alloys. At the mesoscale, modeling techniques such as the phase-field method are invaluable in aiding the design of processing techniques. I will describe how inputs to mesoscale models can be rigorously extracted from atomistic simulations through statistical mechanics techniques. As we explore new frontiers in material chemistries and manufacturing techniques, the methods and insights from these studies will help guide the design and fabrication of the next generation of engineering alloys.

Bio: Anirudh is a postdoctoral scholar in the materials department at the University of California, Santa Barbara. He is interested in the development and application of first-principles methods to inform phenomenological models for the purpose of modeling equilibrium and non-equilibrium processes. Of particular interest are the structural and diffusive phase transformations in alloys. Anirudh received a B.Tech in metallurgical and materials engineering from the Indian Institute of Technology, Madras, a M.S in Materials Science and Engineering from the University of Michigan, Ann Arbor and a Ph.D. in Materials from the University of California, Santa Barbara.