The phase stability of Ca2TiO4 and related Ruddlesden–Popper phases

The Ruddlesden–Popper phases of the Ca–Ti–O system, Can+1TinO3n+1, are investigated by means of atomistic simulations employing empirical pair potentials. The stability of the phases is examined in terms of various reaction schemes: the formation from the binary oxides, the addition of the perovskit...

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Bibliographic Details
Published in:The Journal of physics and chemistry of solids 2015-11, Vol.86, p.90-94
Main Authors: Ramadan, Amr H.H., Hesselmann, Linda, De Souza, Roger A.
Format: Article
Language:English
Subjects:
A. Ceramics
A. Oxides
D. Crystal structure
D. Phase equilibria
D. Thermodynamic properties
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Summary:The Ruddlesden–Popper phases of the Ca–Ti–O system, Can+1TinO3n+1, are investigated by means of atomistic simulations employing empirical pair potentials. The stability of the phases is examined in terms of various reaction schemes: the formation from the binary oxides, the addition of the perovskite oxide to a given phase, and the reaction between perovskite and rock-salt oxides. The energies of these reactions are compared with results previously obtained for the Ruddlesden–Popper phases of the Sr–Ti–O system. The importance of the disproportionation reaction of the various R–P phases in both Ca and Sr systems is also emphasized. The results obtained are in good agreement with experimental observations regarding both systems. •Static lattice simulations of Ca–Ti–O Ruddlesden–Popper phases.•Reaction energies for phase formation and disproportionation are calculated.•Ca3Ti2O7 and Ca4Ti3O10 phases predicted to be energetically stable and orthorhombic.•Ca2TiO4 phase unstable relative to disproportionation into CaTiO3 and Ca3Ti2O7.
ISSN:0022-3697
1879-2553
DOI:10.1016/j.jpcs.2015.06.022