Invited Paper IPF+MS-TuM10
A Materials Genome Approach to Design of Novel Materials and Liquids for Energy Conversion and Storage
Tuesday, October 20, 2015, 11:00 am, Room 210F
The Materials Genome Initiative (MGI) aims to develop an infrastructure to discover, develop, manufacture, and deploy advanced materials at least twice as fast as possible today, at a fraction of the cost. In this talk I will highlight the advances and development of the Materials Project (www.materialsproject.org), which is an MGI-funded effort to compute the properties of all known inorganic materials and beyond, design novel materials and offer data to the community together with online analysis and design algorithms.1 The current release contains data derived from density functional theory (DFT) calculations for over 60,000 materials, each with searchable associated properties such as relaxed structure, electronic state, energy storage capability, aqueous and solid stability, and more. The software infrastructure enables thousands of calculations per week – enabling screening and predictions - for both novel solid as well as molecular species with target properties. Current application areas include photocatalysis, thermoelectrics, beyond-Li energy storage, and alloy design.
To exemplify the approach of first-principles high-throughput materials design, we will make a deep dive into future energy storage technologies, showcasing the rapid iteration between ideas, computations, and insight as enabled by the Materials Project infrastructure and computing resources. To understand and design novel electrodes for multivalent energy storage requires efficient and robust evaluation of stability, voltage, capacity, volume change, and most importantly, active ion mobility, which is the foremost bottleneck in these systems. Understanding of the structural and chemical features – extracted from calculations and benchmarked against available experimental data - which correlate with facile, selective ion diffusion will be presented and discussed. We are also devoting a large effort to understanding, screening and designing organic liquid electrolyte systems for novel energy storage systems for which the bulk solvation structure and its impact on electrolyte performance is largely uncharted. As an example, we find that contact ion-pair interaction is prevalent in multi-valent electrolytes, even at modest concentrations which influences charge transfer, conductivity and even the stability of the electrolyte.