Collaborative Research: Computational Thermochemistry of Compounds

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TECHNICAL SUMMARYThis award supports computational and data enabled research and education on the thermochemistry of materials. Despite its importance, both fundamental and practical, measured enthalpies of formation are currently available only for a fraction of known compounds. The PIs will perform large-scale computations of quantitatively accurate enthalpies of formation for a significant fraction, of the order of 30,000-40,000, of known compounds and create a publicly available database. They will use data mining to extract quantitative relations among formation enthalpy values and physical and chemical properties describing both the compounds and their elemental constituents.These goals will be achieved by employing a computational approach, called FERE, for computing accurate enthalpies of formation using only structure and composition as inputs. Having such a database will reveal interesting relationships between formation enthalpy values and physical and chemical properties of compounds and their elemental constituents which are so far undiscovered. Discovering those relations by applying modern data mining techniques is an equally important goal of the research. Approximately ~150,000 compounds known today fall into the category of "incomplete structural information." A recently developed computational tool, the FPASS structure solver, is capable of providing structures of compounds where only partial experimental information is available. The PIs will begin solving some of these unknown crystal structures, thereby allowing FERE calculations of the formation enthalpies, and continuous expansion of the database.The PIs also aim to develop a tutorial "Materials for Sustainable Energies: Linking Experiment and Computations" geared toward graduate students interested in energy-related materials, as well as early-career faculty members and industrial participants.NONTECHNICAL SUMMARYThis award supports computational and data enabled research and education on the thermochemistry of materials. The enthalpy of formation, the energy needed to form a compound out of its elemental constituents, is one of the fundamental quantities characterizing a material. It is also of great practical value and essential for many aspects of materials science and chemical engineering. However, measured enthalpies of formation are currently available only for a fraction of known compounds. This award supports large-scale computations of quantitatively accurate enthalpies of formation for a significant fraction of known compounds, on the order of 30,000 - 40,000, creation of a publicly available database, and data mining to extract quantitative relations among formation enthalpy values and physical and chemical properties describing both the compounds and their elemental constituents. This will be achieved by employing a recently developed method, named FERE, for computing accurate enthalpies of formation, and applying it to known compounds with known crystal structures. The database will be continuously updated with the formation enthalpy values of compounds with partially known crystal structure by utilizing a computational tool that is capable of providing structures of compounds where only partial experimental information is available. The data mining of the resulting database will reveal material/property relationships and provide deeper understanding of trends in formation enthalpy values across the periodic table. Once created the database will fill large gaps in the literature and offer numerous possibilities for studying materials thermodynamics and thermochemistry.This project is multidisciplinary in the sense that it draws on computational techniques developed in the physics, materials science, and chemistry communities to tackle problems of relevance to a wide range of disciplines. This project will train a new generation of researchers conversant in all these disciplines through mentorship of graduate and undergraduate students. The PIs also aim to develop a tutorial "Materials for Sustainable Energies: Linking Experiment and Computations" geared toward graduate students interested in energy-related materials, as well as early-career faculty members and industrial participants. Furthermore, this effort will extend beyond the core students through workshops targeted for science teachers from predominantly minority and/or underprivileged K-6 schools.