Big-Data Analytics for the Thermal and Electrical Conductivity of Materials from First Principles
Thermal conductivity (TC) is a key characteristic of many materials, particularly those used in the energy and environment sectors (thermoelectrics, thermal-barrier coatings, catalysis, etc.). However, TC is largely unknown − of the 225,000 identified inorganic semiconductor and insulator crystals, only 100 have any TC data available.By combining a novel ab initio molecular dynamics TC theory  and big-data analytics (machine learning, compressed sensing, subgroup discovery), we will generate quantitative values and understanding of TC (and electrical conductivity (EC)) for most of these 225,00