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

Lynne H Thomas; G A Craig; C A Morrison; A M Reilly; C C Wilson

doi:10.1021/cg101704h

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

Lynne H Thomas, G A Craig, C A Morrison, A M Reilly, C C Wilson

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

10 Citations (SciVal)

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 language	English
Pages (from-to)	2045-2049
Number of pages	5
Journal	Crystal Growth and Design
Volume	11
Issue number	6
Early online date	19 Apr 2011
DOIs	https://doi.org/10.1021/cg101704h
Publication status	Published - 1 Jun 2011

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10.1021/cg101704h

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

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.",

author = "Thomas, {Lynne H} and Craig, {G A} and Morrison, {C A} and Reilly, {A M} and Wilson, {C C}",

year = "2011",

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doi = "10.1021/cg101704h",

language = "English",

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T1 - New route to local order models for disordered crystalline materials: diffuse scattering and computational modeling of phloroglucinol dihydrate

AU - Thomas, Lynne H

AU - Craig, G A

AU - Morrison, C A

AU - Reilly, A M

AU - Wilson, C C

PY - 2011/6/1

Y1 - 2011/6/1

N2 - 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.

AB - 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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UR - http://dx.doi.org/10.1021/cg101704h

U2 - 10.1021/cg101704h

DO - 10.1021/cg101704h

M3 - Article

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VL - 11

SP - 2045

EP - 2049

JO - Crystal Growth and Design

JF - Crystal Growth and Design

IS - 6

ER -

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

Abstract

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