Collaborative Research: Computational Thermochemistry of Compounds

Project: Research project

Project Details


Intellectual Merit Enthalpy of formation ΔHf, i.e. the energy needed to form a compound out of its elemental constituents in their standard state (solid, liquid or gaseous), is one of the fundamental quantities characterizing a material. Provided that ΔHf values are known for all existing compounds, the enthalpy of any chemical reaction is easy to calculate simply as a linear combination of the ΔHf values of all the compounds involved. However, despite its importance measured enthalpies of formation are currently available only for a fraction of the known compounds (mostly binaries). Main goal of this project is to construct a computational database listing ΔHf values for a large number of known compounds (in the range of 30000). This can be achieved by applying a recently developed computational, ab-initio based approach (named FERE) and perform a set of high-throughput calculations on all compounds from the Inorganic Crystal Structure Database (ICSD) which will be used as a source of the input data (compositions and the crystal structures). The advantages of the FERE method are: (1) it is demonstrated to be the most accurate currently available tool for computing compound ΔHf values, and (2) it is relatively computationally inexpensive and suitable for applying in the high-throughput fashion. Once finished, the ΔHf database will become the largest, most complete and most accurate database of calculated ΔHf values in the world. It will fill large gaps in the literature and offer numerous possibilities for studying materials thermochemistry. Furthermore, we plan, also within this project, to use the database and apply powerful data mining techniques to extract quantitative relations between the ΔHf values and physical and chemical properties describing both the compounds and their elemental constituents. This will lead to developing a ΔHf calculator that will be capable of rapidly computing the ΔHf value for any compound solely on the basis of its composition. Ultimately, both the database and the calculator have the potential to revolutionize thermochemistry of materials.
Effective start/end date9/1/138/31/17


  • National Science Foundation (DMR-1309957)


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