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Monte Carlo modeling of diffuse scattering from single crystals: the program ZMC

Goossens, Darren; Heerdegen, Aidan; Chan, Eric; Welberry, Thomas

Description

Diffuse scattering probes the local ordering in a crystal, whereas Bragg peaks are descriptive of the average long-range ordering. The population of local configurations can be explored by modeling the three-dimensional distribution of diffuse scattering. Local configurations are not constrained by the average crystallographic symmetry, so one way of modeling diffuse scattering is by modeling a disordered (short-range-ordered) structure and then calculating its diffuse scattering. The structure...[Show more]

dc.contributor.authorGoossens, Darren
dc.contributor.authorHeerdegen, Aidan
dc.contributor.authorChan, Eric
dc.contributor.authorWelberry, Thomas
dc.date.accessioned2015-12-10T22:59:22Z
dc.identifier.issn1073-5623
dc.identifier.urihttp://hdl.handle.net/1885/61057
dc.description.abstractDiffuse scattering probes the local ordering in a crystal, whereas Bragg peaks are descriptive of the average long-range ordering. The population of local configurations can be explored by modeling the three-dimensional distribution of diffuse scattering. Local configurations are not constrained by the average crystallographic symmetry, so one way of modeling diffuse scattering is by modeling a disordered (short-range-ordered) structure and then calculating its diffuse scattering. The structure must contain enough unit cells to give a statistically valid model of the populations of local configurations, and so requirements for a program to model this ordering are very different from programs that model average crystal structures (used to fit the Bragg diffraction). ZMC is a program that has been developed to model diffuse scattering, particularly from molecular crystals. The strategies used to tackle the problem and the way in which they are implemented will be discussed.
dc.publisherSpringer
dc.sourceMetallurgical and Materials Transactions A
dc.subjectKeywords: Bragg diffraction; Bragg peaks; Crystallographic symmetry; Diffuse scattering; Local configurations; Local ordering; Long-range ordering; Model averages; Monte Carlo modeling; Unit cells; Crystal structure; Molecular crystals; Scattering; Single crystals;
dc.titleMonte Carlo modeling of diffuse scattering from single crystals: the program ZMC
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume42A
dc.date.issued2011
local.identifier.absfor091205 - Functional Materials
local.identifier.ariespublicationU4217927xPUB584
local.type.statusPublished Version
local.contributor.affiliationGoossens, Darren, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationHeerdegen, Aidan, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationChan, Eric, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationWelberry, Thomas, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue1
local.bibliographicCitation.startpage23
local.bibliographicCitation.lastpage31
local.identifier.doi10.1007/s11661-010-0199-1
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.absseo861002 - Ceramics
local.identifier.absseo869804 - Management of Solid Waste from Manufacturing Activities
dc.date.updated2016-02-24T10:44:26Z
local.identifier.scopusID2-s2.0-78650729311
local.identifier.thomsonID000286840300005
CollectionsANU Research Publications

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