Park, JG Cormack, AN 2024-01-21T19:40:58Z 2024-01-21T19:40:58Z 2021-09-01 1996-02-01 0022-4596 https://pubs.kist.re.kr/handle/201004/144534 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 I is explained by the very small difference in lattice energies between the structures in which the defect complex of this phase is differently arranged. Our 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 viewpoint of both energy and crystal symmetry. (C) 1996 Academic Press, Inc. English ACADEMIC PRESS INC JNL-COMP SUBSCRIPTIONS ELECTRON-MICROSCOPY BARIUM OXIDES Crystal defect structures and phase stability in Ba hexaaluminates Article 10.1006/jssc.1996.0039 1 JOURNAL OF SOLID STATE CHEMISTRY, v.121, no.2, pp.278 - 290 JOURNAL OF SOLID STATE CHEMISTRY 121 2 278 290 scie scopus A1996TX18000004 2-s2.0-0001735921 Chemistry, Inorganic & Nuclear Chemistry, Physical Chemistry Article ELECTRON-MICROSCOPY BARIUM OXIDES Ba hexaaluminate