Computational materials design and discovery for green infrastructure

Members of my group will seek to design and understand materials along two main thrusts (interest in either one is sufficient):

1. Materials which could be used to harvest thermal and mechanical energy through high flexoelectric coefficients. Flexoelectricity is closely related to ferroelectricity and piezoelectricity, but much less explored and understood. A deeper insight into what drives flexoelectric coefficients, as well as the design of new flexoelectric materials, could help us drive a new class of functional energy harvesting materials. 
    
2. Materials which could be employed as low-CO2 alternatives to traditional Portland cements. Cement production accounts for up to 8% of total CO2 emissions worldwide, creating a demand for new cement strategies to mitigate its carbon footprint. By understanding the effects of chemical substitutions in both Portland and alternative cements on reactivity, we can help understand existing alternatives and suggest possible new ones.
    

Members of my group will learn to predict materials properties using a computational technique known as density functional theory (DFT), which we will run on supercomputers. This technique allows us to simulate the behavior of materials at the level of atomic bonds, and can provide accurate predictions of an extraordinary range of mechanical and electrical properties. It can also be used to help us understand how to enhance those properties (by, for example, substituting one atomic species for another), as well as design completely new materials tailored to meet our goals. We will work in collaboration with experimental groups, providing theoretical support and atomic-level simulation to help interpret or justify their results.