Experimental formation enthalpies for intermetallic phases and other inorganic compounds

• DOI: 10.1038/sdata.2017.162
• Publication Date: 2017-10-24T12:42:25Z
• Authors: George Kim; S. V. Meschel; Philip Nash; Wei Chen
• Keywords: Statistics and Probability; Data Descriptor; Library and Information Sciences; Statistics, Probability and Uncertainty; 01 natural sciences; 7. Clean energy; Computer Science Applications; Education; Information Systems; 0104 chemical sciences

AbstractThe standard enthalpy of formation of a compound is the energy associated with the reaction to form the compound from its component elements. The standard enthalpy of formation is a fundamental thermodynamic property that determines its phase stability, which can be coupled with other thermodynamic data to calculate phase diagrams. Calorimetry provides the only direct method by which the standard enthalpy of formation is experimentally measured. However, the measurement is often a time and energy intensive process. We present a dataset of enthalpies of formation measured by high-temperature calorimetry. The phases measured in this dataset include intermetallic compounds with transition metal and rare-earth elements, metal borides, metal carbides, and metallic silicides. These measurements were collected from over 50 years of calorimetric experiments. The dataset contains 1,276 entries on experimental enthalpy of formation values and structural information. Most of the entries are for binary compounds but ternary and quaternary compounds are being added as they become available. The dataset also contains predictions of enthalpy of formation from first-principles calculations for comparison.