Dataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds.

ABSTRACT: The concept of a bond energy between a pair of atoms is well-established in chemistry and physics. In materials science, it is a fundamental parameter in the development of thermodynamic models such as the regular, quasi-chemical and sub-regular solution models, as well as 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. While interatomic potential functions have been developed for atomic pairs by fitting to observed quantities, these functions often contain invariant transformations that yield bond energies that differ by up to a factor of four from values provided by other potentials for the same system, even thou

SUBMITTER: Miracle D 

PROVIDER: S-EPMC8648938 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature