Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1516694 | Journal of Physics and Chemistry of Solids | 2010 | 4 Pages |
Abstract
Isovalent cation substitution into rocksalt oxides, MO, has been investigated using atomistic simulation. A strain related parameter, ε, is established that relates the size of a substitutional cation to the host lattice ion for which it has been substituted. This has allowed us to identify relationships between solution energy, defect volume and a strain parameter, which are general for any rocksalt oxide host lattice and as such are predictive for any combination of a divalent cation and rocksalt host lattice.
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Authors
S.T. Murphy, H. Lu, R.W. Grimes,