Dynamics from diffraction

Andrew L. Goodwin; Matthew G. Tucker; Elizabeth R. Cope; Martin T. Dove; David A. Keen

doi:10.1016/j.physb.2006.05.069

Dynamics from diffraction

Andrew L. Goodwin, Matthew G. Tucker, Elizabeth R. Cope, Martin T. Dove, David A. Keen

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

3 Scopus citations

Abstract

We explore the possibility that detailed dynamical information might be extracted from powder diffraction data. Our focus is a recently reported technique that employs statistical analysis of atomistic configurations to calculate dynamical properties from neutron total scattering data. We show that it is possible to access the phonon dispersion of low-frequency modes using such an approach, without constraining the results in terms of some pre-defined dynamical model. The high-frequency regions of the phonon spectrum are found to be less well preserved in the diffraction data.

Original language	English
Pages (from-to)	285-287
Number of pages	3
Journal	Physica B: Physics of Condensed Matter
Volume	385-386 I
DOIs	https://doi.org/10.1016/j.physb.2006.05.069
State	Published - Nov 27 2006
Externally published	Yes

Funding

A.L.G. thanks Trinity College, Cambridge for a research fellowship.

Funders	Funder number
Trinity College, Cambridge

Keywords

Phonons
Reverse Monte Carlo
Total scattering

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10.1016/j.physb.2006.05.069

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title = "Dynamics from diffraction",

abstract = "We explore the possibility that detailed dynamical information might be extracted from powder diffraction data. Our focus is a recently reported technique that employs statistical analysis of atomistic configurations to calculate dynamical properties from neutron total scattering data. We show that it is possible to access the phonon dispersion of low-frequency modes using such an approach, without constraining the results in terms of some pre-defined dynamical model. The high-frequency regions of the phonon spectrum are found to be less well preserved in the diffraction data.",

keywords = "Phonons, Reverse Monte Carlo, Total scattering",

author = "Goodwin, {Andrew L.} and Tucker, {Matthew G.} and Cope, {Elizabeth R.} and Dove, {Martin T.} and Keen, {David A.}",

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AU - Goodwin, Andrew L.

AU - Tucker, Matthew G.

AU - Cope, Elizabeth R.

AU - Dove, Martin T.

AU - Keen, David A.

PY - 2006/11/27

Y1 - 2006/11/27

N2 - We explore the possibility that detailed dynamical information might be extracted from powder diffraction data. Our focus is a recently reported technique that employs statistical analysis of atomistic configurations to calculate dynamical properties from neutron total scattering data. We show that it is possible to access the phonon dispersion of low-frequency modes using such an approach, without constraining the results in terms of some pre-defined dynamical model. The high-frequency regions of the phonon spectrum are found to be less well preserved in the diffraction data.

AB - We explore the possibility that detailed dynamical information might be extracted from powder diffraction data. Our focus is a recently reported technique that employs statistical analysis of atomistic configurations to calculate dynamical properties from neutron total scattering data. We show that it is possible to access the phonon dispersion of low-frequency modes using such an approach, without constraining the results in terms of some pre-defined dynamical model. The high-frequency regions of the phonon spectrum are found to be less well preserved in the diffraction data.

KW - Phonons

KW - Reverse Monte Carlo

KW - Total scattering

UR - http://www.scopus.com/inward/record.url?scp=33751326160&partnerID=8YFLogxK

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DO - 10.1016/j.physb.2006.05.069

M3 - Article

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VL - 385-386 I

SP - 285

EP - 287

JO - Physica B: Physics of Condensed Matter

JF - Physica B: Physics of Condensed Matter

ER -

Dynamics from diffraction

Abstract

Funding

Keywords

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