The innovation engine for new materials

In silico Design and Optimization of Abundant Energy Materials

Seminar Group: 


Prof. Pieremanuele (Piero) Canepa


Department of Materials Science and Engineering
National University of Singapore


Thursday, March 16, 2023 - 11:00am


MRL Room 2053


Raphaele Clement and Tony Cheetham

Computational material science is crucial to establish links between complex phenomena occurring at the atomic scale and macroscopic observations of functional materials. For example, all-solid-state batteries utilizing solid-electrolyte “membranes” separating the distinct chemistries of the electrode materials are a safer alternative to current liquid electrolyte systems, but their solid-solid “buried” interfaces remain poorly understood. In this talk, I will showcase the power of machine-learning-driven simulations to inform the complex reaction mechanisms that take place at these interfaces. I will also demonstrate that first-principles methods can guide the design of Natrium Super Ionic CONductors (NaSICONs) electrodes and electrolytes with superior energy densities and improved properties of ion transport.