DMSE Special Seminar: Dr. Alex Urban
Tuesday, Apr 4, 2017
12:00 pm - 1:00 pm
Title: Computational Materials Discovery: Disordered Cathode Materials for Li-I Substitutional disorder is a common phenomenon in crystalline solids that may significantly affect the characteristics of a material. Cation-disordered oxides have recently emerged as a promising new class of high-energy-density cathode materials for Li-ion batteries; theory and computations have played a fundamental role in the discovery and exploration of this new materials class. Compared to conventional ordered cathodes, disordered oxides offer the prospect of improved structural stability, extraordinary reversible Li storage capacities, and a rich chemistry that holds the promise of yet undiscovered superior materials. Tailored computational models have been used to develop a comprehensive understanding of the effects of cation disorder on the performance: (i) Identifying the actors that determine the practical capacity of disordered cathodes, (ii) establishing how the voltage profile and the redox mechanism are affected by cation disorder, and (iii) devising an approach for the efficient rediction of novel disordered compositions. Many theoretical results have since been confirmed experimentally, stimulating entirely new research directions within the battery community.
Dr. Alex Urban