Dickson, Robert C, Manning, Troy D 
ORCID: 0000-0002-7624-4306, Raj, Edwin S, Booth, Jonathan CS, Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 and Dyer, Matthew S ORCID: 0000-0002-4923-3003
(2022)
Predicting spinel solid solutions using a random atom substitution method
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 24 (26).
pp. 16374-16387.
ISSN 1463-9076, 1463-9084
Abstract
Exploration of chemical composition and structural configuration space is the central problem in crystal structure prediction. Even in limiting structure space to a single structure type, many different compositions and configurations are possible. In this work, we attempt to address this problem using an extension to the existing ChemDASH code in which variable compositions can be explored. We show that ChemDASH is an efficient method for exploring a fixed-composition space of spinel structures and build upon this to include variable compositions in the Mn-Fe-Zn-O spinel phase field. This work presents the first basin-hopping crystal structure prediction method that can explore variable compositions.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | 3402 Inorganic Chemistry, 34 Chemical Sciences |
| Divisions: | Faculty of Science & Engineering > School of Physical Sciences |
| Depositing User: | Symplectic Admin |
| Date Deposited: | 13 Sep 2022 13:54 |
| Last Modified: | 16 Jun 2026 12:04 |
| DOI: | 10.1039/d2cp02180c |
| Open Access URL: | https://doi.org/10.1039/D2CP02180C |
| Related Websites: | |
| URI: | https://livrepository.liverpool.ac.uk/id/eprint/3164545 |
| Disclaimer: | The University of Liverpool is not responsible for content contained on other websites from links within repository metadata. Please contact us if you notice anything that appears incorrect or inappropriate. |
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