| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7920778 | Journal of Physics and Chemistry of Solids | 2015 | 5 Pages |
Abstract
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.
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Authors
Amr H.H. Ramadan, Linda Hesselmann, Roger A. De Souza,