A First-Principles-Based Sub-Lattice Formalism for Predicting Off-Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria

TitleA First-Principles-Based Sub-Lattice Formalism for Predicting Off-Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria
Publication TypeJournal Article
Year of Publication2020
AuthorsG. Gautam S, Stechel E.B, Carter E.A
JournalAdvanced Theory and Simulations
Volume3
Issue9
Keywordsoff-stoichiometric materials, sub-lattice models, thermodynamic modeling
DOI10.1002/adts.202000112
Zotero Collection