SPECIAL SEMINAR: Engineering new materials from computations of transport properties: electrons, phonons and ions.

23 Mar
Materials Science Seminars
Boris Kozinsky
Thursday, March 23, 2017 -
11:00am to 12:00pm
60 Oxford Street- Room 330

This talk will illustrate how technologically relevant materials can be discovered starting with fundamental physical understanding, development of transferrable electronic structure and atomistic algorithms and deployment of new automation and informatics tools to rapidly investigate a wide range of candidate compounds. A particularly important challenge and an opportunity is the development of accurate computational methods and descriptors for transport properties, given their high sensitivity to materials’ structure and composition. One example is the thermoelectric energy conversion, where materials operate due to the quantum-level coupling of electronic and thermal carriers. In the domain of ionic transport, computations can provide crucial insight for the design of solid-state electrolytes for next-generation electrochemical systems.