Reverse Monte Carlo studies of CeO2 using neutron and synchrotron radiation techniques

Adam H. Clark; Huw R. Marchbank; Timothy I. Hyde; Helen Y. Playford; Matthew G. Tucker; Gopinathan Sankar

doi:10.1088/1402-4896/aa547f

Reverse Monte Carlo studies of CeO₂ using neutron and synchrotron radiation techniques

Adam H. Clark, Huw R. Marchbank, Timothy I. Hyde, Helen Y. Playford, Matthew G. Tucker, Gopinathan Sankar

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

11 Scopus citations

Abstract

A reverse Monte Carlo analysis method was employed to extract the structure of CeO₂ from Neutron total scattering (comprising both neutron diffraction (ND) and pair-distribution functions (PDF) and Ce L₃- and K-edge EXAFS data. Here it is shown that there is a noticeable difference between using short ranged x-ray absorption spectroscopy data and using medium-long range PDF and ND data in regards to the disorder of the cerium atoms. This illustrates the importance of considering multiple length scales and radiation sources.

Original language	English
Article number	034002
Journal	Physica Scripta
Volume	92
Issue number	3
DOIs	https://doi.org/10.1088/1402-4896/aa547f
State	Published - Jan 31 2017
Externally published	Yes

Funding

We thank EPSRC and Johnson Matthey Plc for a Case Award (HRM and AHC). We thank the UK Science and Technology Facilities Council for allocating neutron beam time at the ISIS facility. We acknowledge the European Synchrotron Radiation Facility for provision of synchrotron radiation facilities. Computing resources were provided by STFC Scientific Computing Departments SCARF cluster.

Keywords

EXAFS
ceria
neutron total scattering
reverse Monte Carlo

Access to Document

10.1088/1402-4896/aa547f

Cite this

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abstract = "A reverse Monte Carlo analysis method was employed to extract the structure of CeO2 from Neutron total scattering (comprising both neutron diffraction (ND) and pair-distribution functions (PDF) and Ce L3- and K-edge EXAFS data. Here it is shown that there is a noticeable difference between using short ranged x-ray absorption spectroscopy data and using medium-long range PDF and ND data in regards to the disorder of the cerium atoms. This illustrates the importance of considering multiple length scales and radiation sources.",

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AU - Playford, Helen Y.

AU - Tucker, Matthew G.

AU - Sankar, Gopinathan

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