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

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

Pure And Applied Chemistry

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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.

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

Keywords

disordered crystalline materials
diffuse scattering
computational modeling
Phloroglucinol Dihydrate

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10.1021/cg101704h

Thomas-etal-CGD2011-New-route-local-order-models-disordered-crystalline-materials-diffuse-scattering-computational-modelingAccepted author manuscript, 1.06 MB

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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.",

keywords = "disordered crystalline materials, diffuse scattering, computational modeling, Phloroglucinol Dihydrate",

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AU - Thomas, Lynne H.

AU - Craig, Gavin A.

AU - Morrison, Carole A.

AU - Reilly, Anthony M.

AU - Wilson, Chick 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.

KW - disordered crystalline materials

KW - diffuse scattering

KW - computational modeling

KW - Phloroglucinol Dihydrate

U2 - 10.1021/cg101704h

DO - 10.1021/cg101704h

M3 - Article

SN - 1528-7483

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SP - 2045

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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

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Keywords

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