Equilibrium vacancy concentrations in non-stoichiometric B2 compounds by Monte Carlo simulations

S. H. Lim, G. E. Murch, W. A. Oates

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8 Citations (Scopus)


Results are reported from Monte Carlo simulations of non-stoichiometric compounds with the B2 structure and which contain a high concentration of vacancies. The model chosen is a rigid lattice with nearest-neighbour atom interactions only. The vacancy concentrations evaluated correspond with two-phase equilibrium and not those obtained by minimising the single phase free energy. The partial thermodynamic properties of the components are evaluated along the phase equilibrium boundary together with the concentrations of defects on the two sub-lattices. The triple-defect assumption, frequently used in analytical treatments for vacancies in these compounds, is shown to be of very limited value.

Original languageEnglish
Pages (from-to)181-187
Number of pages7
JournalJournal of Physics and Chemistry of Solids
Issue number1
Publication statusPublished - 1992 Jan
Externally publishedYes


  • Monte Carlo
  • Non-stoichiometric compounds
  • phase equilibria
  • vacancy concentration

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics


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