DMSE Special Seminar: Dr. Muratahan...
Tuesday, Mar 21, 2017
12:00 pm - 1:00 pm
Title: Converting bits to functionality in high-throughput materials design In applications ranging from energy storage to metallurgy, material functionality may strongly depend on the presence of imperfections, such as interfaces or amorphous phases. Understanding these imperfections at the atomic scale is particularly difficult since they may involve transient decomposition reactions or occur in kinetically limited regimes. This talk will demonstrate how the paradigm shift associated with the "big materials data" from high-throughput density functional theory calculations has enabled us to understand interfacial degradation problems in Li-ion batteries and propose novel functional electrode coatings that suppress the related side reactions. Expanding the current high-throughput design space to include time-dependent materials data using automated ab-initio molecular dynamics enables us to revisit fundamental issues in materials science such as passivation in alloys and material synthesizability. Particular focus will be placed on how our collection of "big materials data" and integrated computational infrastructure was leveraged to create a new theory on entropy-driven thermodynamic stability limits, yielding the first ever ab-initio framework for predicting the synthesizability of inorganic metastable materials in polymorphic systems.
Dr. Muratahan Aykol