In the context of the Materials Genome Initiative, the main goal of the NRELMatDB allocation is the creation of an open, multi-property materials design environment with the purpose of enabling and facilitating the discovery of novel materials for renewable energy. Target applications cover photovoltaics, thermoelectrics and photo-electrochemical water splitting. Relevant material properties range from enthalpies of formation, material stability and thermochemistry, to optical, transport and surface properties. To do this we will leverage our prior and ongoing efforts in developing computational methods that are both sufficiently accurate and applicable in a high-throughput manner. Furthermore, the set of calculated properties will allow direct extension of the NRELMatDB results to a broader range of applications such as solid-state lighting, solar-thermal hydrogen production, power electronics, energy storage, thermal barrier coatings, etc. Building on the large body of previously computed enthalpies of formation and thermochemistry of known inorganic solids, available to the public via materials.nrel.gov, NRELMatDB will in the next phase orient more to accurate and high-throughput electronic structure calculations, predictions of defect chemistry and doping, and surface and phonon calculations. Furthermore, the emphasis of NRELMatDB will be on extending materials discovery and design to metastable materials with specific focus on the phenomenon of polymorphism in solid-state systems. This includes the development and application of the structure prediction methods for identifying new and experimentally realizable polymorphs, and the assessment of their performance for target applications. Given its broad scope, NRELMatDB is truly synergistic and integrates efforts of the DOE-EFRC Center for Next Generation of Materials by Design: Incorporating Metastability, NREL-LDRD Next-Generation Thermoelectric Materials for Direct Solar Power Conversion, and the NSF-DMRF Computationally Driven Targeting of Advanced Thermoelectric Materials.
last modified Nov 02, 2015 08:28 AM