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)

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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.

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  Item type:	Article
  ID code:	69791
  Dates:	Date Event 1 June 2011 Published 20 April 2011 Accepted
  Subjects:	Science > Chemistry
  Department:	Faculty of Science > Pure and Applied Chemistry
  Depositing user:	Pure Administrator
  Date deposited:	12 Sep 2019 15:17
  Last modified:	04 Dec 2024 01:21
  URI:	https://strathprints.strath.ac.uk/id/eprint/69791