New route to local order models for disordered crystalline materials : diffuse scattering and computational modeling of phloroglucinol dihydrate
Thomas, Lynne H. and Craig, Gavin A. and Morrison, Carole A. and Reilly, Anthony M. and Wilson, Chick C. (2011) New route to local order models for disordered crystalline materials : diffuse scattering and computational modeling of phloroglucinol dihydrate. Crystal Growth and Design, 11 (6). pp. 2045-2049. ISSN 1528-7483 (https://doi.org/10.1021/cg101704h)
Preview |
Text.
Filename: Thomas_etal_CGD2011_New_route_local_order_models_disordered_crystalline_materials_diffuse_scattering_computational_modeling.pdf
Accepted Author Manuscript Download (1MB)| Preview |
Abstract
A new, readily tractable route to determining short-range order models for materials exhibiting occupational disorder and diffuse scattering using first-principles solid-state quantum mechanical calculations is presented and illustrated with application to the disordered, layered molecular material phloroglucinol dihydrate.
-
-
Item type: Article ID code: 69791 Dates: DateEvent1 June 2011Published20 April 2011AcceptedSubjects: Science > Chemistry Department: Faculty of Science > Pure and Applied Chemistry Depositing user: Pure Administrator Date deposited: 12 Sep 2019 15:17 Last modified: 11 Nov 2024 12:26 URI: https://strathprints.strath.ac.uk/id/eprint/69791
CORE (COnnecting REpositories)