Calculation of thermodynamic properties of metastable phases of the elements

John Kouvetakis, L. Brewer

Research output: Contribution to journalArticle

19 Citations (Scopus)

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 1993

Fingerprint

Metastable phases
Chemical elements
Thermodynamic properties
thermodynamic properties
promotion
energy
Electrons
Sublimation
sublimation
Ground state
crystal field theory
Enthalpy
electrons
enthalpy
valence
orbitals
heat
Atoms
Crystals
cycles

ASJC Scopus subject areas

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

Cite this

Calculation of thermodynamic properties of metastable phases of the elements. / Kouvetakis, John; Brewer, L.

In: Journal of Phase Equilibria, Vol. 14, No. 5, 10.1993, p. 563-571.

Research output: Contribution to journalArticle

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