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Simulation Studies of the Phase Stability of the Sr n + 1 Ti n O 3 n + 1 Ruddlesden–Popper Phases
Author(s) -
Ramadan Amr H. H.,
Allan Neil L.,
Souza Roger A.
Publication year - 2013
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.12300
Subject(s) - strontium titanate , perovskite (structure) , strontium , phase (matter) , density functional theory , thermodynamics , materials science , stability (learning theory) , structural stability , chemistry , crystallography , mineralogy , computational chemistry , physics , thin film , nanotechnology , organic chemistry , structural engineering , machine learning , computer science , engineering
Atomistic simulation techniques are used to examine the stability of Ruddlesden–Popper (R–P) phases Srn + 1n3 n + 1( n = 1, 2, 3, 4 and ∞). Various sets of empirical pair potentials are employed to determine the formation energies of the R–P phases. Formation energies are also calculated with Density Functional Theory (DFT). The tendency of a given R–P phase to dissociate into a lower order R–P phase plus SrTiO 3 perovskite is found to increase with increasing n . The results obtained are compared with experiment and previous computational studies. The stability of intergrowth phases with respect to the pure R–P compounds is examined. In all cases the intergrowths are calculated to be thermodynamically less stable than the pure R–P phase, but the differences are in some cases negligible. Finally, the energy for SrO partial Schottky disorder in strontium titanate is computed taking the formation of R–P phases into account.