General relationships for isovalent cation substitution into oxides with the rocksalt structure

Murphy, S. T. and Lu, H. and Grimes, R. W. (2010) General relationships for isovalent cation substitution into oxides with the rocksalt structure. Journal of physics and chemistry of solids, 71 (5). pp. 735-738. ISSN 0022-3697

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Official URL: https://doi.org/10.1016/j.jpcs.2010.01.011

Abstract

Isovalent cation substitution into rocksalt oxides, MO, has been investigated using atomistic simulation. A strain related parameter, c, 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. (C) 2010 Elsevier Ltd. All rights reserved.

Item Type:

Journal Article

Journal or Publication Title:

Journal of physics and chemistry of solids

Uncontrolled Keywords:

/dk/atira/pure/subjectarea/asjc/3100/3104

Subjects:

?? OXIDESAB INITIO CALCULATIONSPOINT DEFECTSPOLARIZABILITYMATERIALS SCIENCE(ALL)CHEMISTRY(ALL)CONDENSED MATTER PHYSICS ??

Departments:

Faculty of Science and Technology > Engineering

ID Code:

125446

Deposited By:

ep_importer_pure

Deposited On:

24 May 2018 12:26

Refereed?:

Yes

Published?:

Published

Last Modified:

15 Sep 2023 00:44

URI:

https://eprints.lancs.ac.uk/id/eprint/125446