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Distinguishing Types of Disorder in Diffuse Scattering: A Numerical Simulation Study

  • Symposium: Neutron and X-Ray Studies of Advanced Materials VI: Diffraction Centennial and Beyond
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Abstract

Using numerical simulation tools such as DISCUS and ZMC , the signatures in simulated pair distribution function (PDF) and single-crystal diffuse scattering (SCDS) of various types of disorders in a range of model systems are explored by observation of the evolution of calculated PDF and SCDS. Disordered crystalline materials may show a variety of types of short-range correlations in occupancies, displacements, and (if a molecular system) orientations of constituents. Further, the correlation between occupancy and displacement (the size effect) will often also be present. This work provides some insight into the abilities of the two data types to distinguish and quantify these different aspects of disorder in materials, with a view to guide the analysis of real systems.

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Acknowledgments

We thank the Australian Research Council for support through its Discovery Projects Program and Dr. A.P. Heerdegen and Prof. T.R. Welberry of the Research School of Chemistry at the Australian National University for advice and assistance. We also thank beamline staff at the Advanced Photon Source (Contract No. DE-AC02- 06CH11357), SXD at ISIS, and NPDF at LANSCE. We thank the NCI National Facility at the ANU for computational support.

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Authors and Affiliations

  1. Research School of Chemistry, Australian National University, Canberra, Australia

    Darren J. Goossens (Senior Lecturer) & Ross E. Whitfield (Ph.D. Scholar)

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  1. Darren J. Goossens
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  2. Ross E. Whitfield
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Correspondence to Darren J. Goossens.

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Manuscript submitted March 7, 2013.

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Goossens, D.J., Whitfield, R.E. Distinguishing Types of Disorder in Diffuse Scattering: A Numerical Simulation Study. Metall Mater Trans A 45, 152–161 (2014). https://doi.org/10.1007/s11661-013-1812-x

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