Advancing the Design of Materials for Batteries Through Atomic-Scale Modeling

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Attend this free webinar to learn how to: ​ Explore structural databases for candidate materials with high-energy densities and novel properties Calculate and analyze properties, including open circuit voltages and charge carrier capacities Create new materials based on doping strategies using calculated phase diagrams and calculate relevant properties prior to experimentation Predict voltage ranges in which materials are electrochemically stable


Key considerations for the high-performance battery cells of the future are: safety, energy density, cost, kinetic and electrochemical stability, and rapid charge capability. Each of these characteristics is governed by a complex interplay between the constituent materials for electrodes, electrolytes, coatings, and a host of other factors. Atomic-scale simulations allow researchers and engineers to explore existing materials rapidly and cost-effectively; and to inspect and propose new materials tuned to satisfy key requirements. Using a rich industrial research portfolio, this webinar will illustrate practical applications of atomic-scale simulations to the investigation of battery materials. Applications will include the screening of materials to design high energy density cathodes, redox reactions in solid electrolytes, and in electrodes upon charging and discharging, the formation of related phases, and their impact on transport of charge carriers across interfaces.

Presented by Dr. René Windiks