Bond Enthalpies in 975 Binary Intermetallic Compounds

Published: 4 October 2021| Version 1 | DOI: 10.17632/jycyj6dxyy.1
Daniel Miracle


This dataset reports the bond strengths between atoms in condensed intermetallic compounds. The concept of a bond energy between a pair of atoms is well-established in chemistry and physics. In materials science, it’s a fundamental parameter in thermodynamic models such as the regular, quasi-chemical and sub-regular solution models and the central atoms model. Accurate bond dissociation enthalpies are available for gaseous molecular compounds, but these values are likely to differ significantly from single bond strengths between atoms in liquids and solids. Interatomic potential functions have been developed for a range of atomic pairs by fitting to observed quantities. However, these functions often contain invariant transformations that can give bond energies that differ significantly (by up to a factor of four in some systems) from values provided by other potentials for the same system, even though both may produce the same physical properties. The present dataset gives the bond strengths between like atom pairs for nearly all elements, and for bonds between both like and unlike atom pairs in 975 intermetallic, covalent and ionic compounds drawn from 458 diferent binary systems. Typical errors in the values reported here (from enthalpy measurements) are ±4%, and larger errors of about ±10-30% occur for a small subset of values where the number of bonds in the structure are difficult to establish. Used appropriately, these bond enthalpies enable classical approximations that—to first order—can capture critical properties and phenomena. Validations have already been performed in the earlier work by estimating elemental fusion enthalpies and surface energies, as well as formation enthalpies for ternary intermetallic compounds. A wide range of other estimates are possible, including the energies of vacancies and other atomic defects, solution enthalpies for complex, concentrated solid solution alloys (CCAs), formation enthalpies of higher-order compounds, and metallic glass stability. These bond enthalpies may also be useful for establishing trends in systematic studies that cover many systems, thus narrowing the scope of subsequent experimental measurements or computations which are more accurate, but are also more difficult and time consuming.


Steps to reproduce

The bond enthalpies in the current dataset are derived from the heats of sublimation for elements and the formation enthalpies of compounds using classical thermodynamic methods. The input data are taken from published sources. A detailed description of the methods used is given in: D.B. Miracle, G.B. Wilks, A.G. Dahlman, J.E. Dahlman, The strength of chemical bonds in solids and liquids, Acta Mater. 59 (2011) 7840-7854.


Materials Science, Thermodynamics