New route to local order models for disordered crystalline materials: diffuse scattering and computational modeling of phloroglucinol dihydrate

Lynne H. Thomas, Gavin A. Craig, Carole A. Morrison, Anthony M. Reilly, Chick C. Wilson

Research output: Contribution to journalArticle

7 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)2045-2049
Number of pages5
JournalCrystal Growth and Design
Volume11
Issue number6
DOIs
Publication statusPublished - 1 Jun 2011

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Keywords

  • disordered crystalline materials
  • diffuse scattering
  • computational modeling
  • Phloroglucinol Dihydrate

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