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.
- disordered crystalline materials
- diffuse scattering
- computational modeling
- Phloroglucinol Dihydrate
Thomas, L. H., Craig, G. A., Morrison, C. A., Reilly, A. M., & Wilson, C. 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), 2045-2049. https://doi.org/10.1021/cg101704h