Calculation of thermodynamic properties of metastable phases of the elements

John Kouvetakis, L. Brewer

Research output: Contribution to journalArticle

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Abstract

A chemical bonding model that provides a method of predicting thermodynamic properties of metastable structures of the solid elements is presented. The method involves a Born-Haber-type cycle to calculate the difference in bonding energies between the room temperature stable structures and metastable structures. To carry out the calculations, spectroscopic data are used to determine the promotion energies from the ground state of the gaseous atom to the valence state corresponding to each structure. Such data are available for most elements, but in cases where experimental data are lacking, they are derived using predictive models. Combinations of promotion energies and heats of sublimation are used to determine bonding enthalpies. The contribution of the outer-shell s and p-electrons and the inner-shell d and f electrons to the bonding energies are considered taking into account the crystal field effect upon the bonding abilities of different d and f orbitals

Original languageEnglish (US)
Pages (from-to)563-571
Number of pages9
JournalJournal of Phase Equilibria
Volume14
Issue number5
DOIs
StatePublished - Oct 1 1993

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ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry
  • Metals and Alloys

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