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Title: Crystal/defect structures and phase stability in Ba hexaaluminates

Abstract

Computer atomistic simulation techniques have been used to investigate the crystal chemistry, defect structures, and phase relationships in Ba hexaaluminates. Equilibrated lattice energies for several structural models, proposed to explain the nonstoichiometries of Ba hexaaluminates, have been calculated and suggest that Ba hexaaluminate in the magnetoplumbite structure is unstable compared to nonstoichiometric {beta}-alumina type structures. The lack of superstructure in phase is explained by the very small difference in lattice energies between the structures in which the defect complex of this phase is differently arranged. The author`s calculations also suggest that the most appropriate structural model for phase II is one which includes both triple Reidinger defects and barium interstitials inside the spinel blocks from the viewpoints of both energy and crystal symmetry.

Authors:
;  [1]
  1. Alfred Univ., NY (United States)
Publication Date:
OSTI Identifier:
223725
Resource Type:
Journal Article
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 121; Journal Issue: 2; Other Information: PBD: 1 Feb 1996
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALUMINATES; CRYSTAL STRUCTURE; BARIUM COMPOUNDS; CRYSTAL DEFECTS; PHASE STUDIES; COMPUTERIZED SIMULATION; STOICHIOMETRY

Citation Formats

Park, J G, and Cormack, A N. Crystal/defect structures and phase stability in Ba hexaaluminates. United States: N. p., 1996. Web. doi:10.1006/jssc.1996.0039.
Park, J G, & Cormack, A N. Crystal/defect structures and phase stability in Ba hexaaluminates. United States. https://doi.org/10.1006/jssc.1996.0039
Park, J G, and Cormack, A N. 1996. "Crystal/defect structures and phase stability in Ba hexaaluminates". United States. https://doi.org/10.1006/jssc.1996.0039.
@article{osti_223725,
title = {Crystal/defect structures and phase stability in Ba hexaaluminates},
author = {Park, J G and Cormack, A N},
abstractNote = {Computer atomistic simulation techniques have been used to investigate the crystal chemistry, defect structures, and phase relationships in Ba hexaaluminates. Equilibrated lattice energies for several structural models, proposed to explain the nonstoichiometries of Ba hexaaluminates, have been calculated and suggest that Ba hexaaluminate in the magnetoplumbite structure is unstable compared to nonstoichiometric {beta}-alumina type structures. The lack of superstructure in phase is explained by the very small difference in lattice energies between the structures in which the defect complex of this phase is differently arranged. The author`s calculations also suggest that the most appropriate structural model for phase II is one which includes both triple Reidinger defects and barium interstitials inside the spinel blocks from the viewpoints of both energy and crystal symmetry.},
doi = {10.1006/jssc.1996.0039},
url = {https://www.osti.gov/biblio/223725}, journal = {Journal of Solid State Chemistry},
number = 2,
volume = 121,
place = {United States},
year = {Thu Feb 01 00:00:00 EST 1996},
month = {Thu Feb 01 00:00:00 EST 1996}
}