The power of chemical bonding models for prediction of thermodynamics and phase diagrams
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The demand for new materials to meet new technological requirements involves consideration of the properties of many combinations of the elements for which experimental data are not available. The examination of the variation of a property such as the enthalpy of formation across the periodic tables often does not yield reliable interpolations or extrapolations because of irregular variations. This problem can be resolved by Born-Haber-type cycles in which the bonding is described in terms of the combinations of gaseous atoms or ions of the same electronic configurations as in the condensed phase. Thus for the alkali halides, one examines the bonding strength for the combination of gaseous ions with the same charges and electronic configurations as in the ionic solid. For chromium to tungsten, bonding in body-centered-cubic (bcc) structures is given relative to d5s gaseous atoms. Thermodynamic properties of combinations of elements can be predicted.
KeywordsPeriodic Table Electronic Configuration Promotion Energy Halide Phase Average Electron Concentration
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