Modelling the crystal structures of Aurivillius phases

Computer simulation techniques are used to model the structures of several Aurivillius phases (with the general formula (Bi 2O 2)[A m−1 (B) m O 3 m+1 ]) and related compounds. The methods are based upon interatomic potentials and efficient energy minimisation procedures. The results indicate general...

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Veröffentlicht in:	Solid state ionics 2001-03, Vol.140 (1), p.115-123
Hauptverfasser:	Pirovano, Caroline, Islam, M.Saiful, Vannier, Rose-Noëlle, Nowogrocki, Guy, Mairesse, Gaëtan
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomistic simulation Aurivillius phases Condensed matter: structure, mechanical and thermal properties Crystalline state (including molecular motions in solids) Exact sciences and technology Inorganic compounds Lone-pair Physics Structure of solids and liquids crystallography Structure of specific crystalline solids Theory of crystal structure, crystal symmetry calculations and modeling Water, oxides, hydroxides, peroxides
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