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

6 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.
LanguageEnglish
Pages2045-2049
Number of pages5
JournalCrystal Growth and Design
Volume11
Issue number6
DOIs
Publication statusPublished - 1 Jun 2011

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phloroglucinol
Phloroglucinol
routes
disorders
Scattering
Crystalline materials
solid state
scattering

Keywords

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

Cite this

Thomas, Lynne H. ; Craig, Gavin A. ; Morrison, Carole A. ; Reilly, Anthony M. ; Wilson, Chick C. / New route to local order models for disordered crystalline materials : diffuse scattering and computational modeling of phloroglucinol dihydrate. In: Crystal Growth and Design. 2011 ; Vol. 11, No. 6. pp. 2045-2049.
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New route to local order models for disordered crystalline materials : diffuse scattering and computational modeling of phloroglucinol dihydrate. / Thomas, Lynne H.; Craig, Gavin A.; Morrison, Carole A.; Reilly, Anthony M.; Wilson, Chick C.

In: Crystal Growth and Design, Vol. 11, No. 6, 01.06.2011, p. 2045-2049.

Research output: Contribution to journalArticle

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AU - Craig, Gavin A.

AU - Morrison, Carole A.

AU - Reilly, Anthony M.

AU - Wilson, Chick C.

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KW - computational modeling

KW - Phloroglucinol Dihydrate

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