Discovering Planar Disorder in Close-Packed Structures from
X-Ray Diffraction: Beyond the Fault Model

Dowman P. Varn
Santa Fe Institute
1399 Hyde Park Rd.
Santa Fe, NM 87501, USA
and
Department of Physics and Astronomy
University of Tennessee
Knoxville, Tennessee 37996, USA

Geoffrey S. Canright
Department of Physics and Astronomy
University of Tennessee
Knoxville, Tennessee 37996, USA

James P. Crutchfield
Santa Fe Institute
1399 Hyde Park Rd.
Santa Fe, NM 87501, USA

Abstract

We solve a longstanding problem---determining structural information for disordered materials from their diffraction spectra---for the case of planar disorder in close-packed structures (CPSs). Our solution offers the most complete possible statistical description of the disorder, and, from it, we find the minimum effective range for the interlayer interaction in CPSs. We also compare our model of disorder with the so-called fault model (FM) and demonstrate that in simple cases our approach reduces to the FM, but in cases that are more complex it provides a general and more accurate structural description than the FM. We demonstrate our technique on two previously published zinc sulphide diffraction spectra and find that the minimum effective interlayer-interaction range is larger than that calculated from first principles.

Citation

D. P. Varn, G. S. Canright, and J. P. Crutchfield
Discovering Planar Disorder in Close-Packed Structures from X-Ray Diffraction: Beyond the Fault Model,
Santa Fe Institute Working Paper 02-03-014; http://arXiv.org/abs/cond-mat/0203XXX.

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