Simultaneous fitting of X-ray and neutron diffuse scattering data.
Acta Crystallogr A
; 63(Pt 1): 30-5, 2007 Jan.
Article
em En
| MEDLINE
| ID: mdl-17179604
ABSTRACT
Conventional crystallographic refinement uses the Bragg-peak intensities and gives the single-site average crystal structure. Information about short-range order and local order is contained in the diffuse scattering that is distributed throughout reciprocal space. Models of the short-range order in materials can now be automatically refined. The complementarity of X-ray and neutron diffraction data, and the value of simultaneously refining a structural model against both types of data, has long been known. This paper presents the first refinement of a short-range-order model against comprehensive X-ray and neutron diffuse scattering data simultaneously. The sample is the organic molecular crystal benzil, C(14)H(10)O(2) (for neutron work H is replaced by D). The technique gives new insights into local order in crystalline materials, including the dynamic correlation structure indicative of the dynamics of molecules in the crystalline state, and successfully overcomes limitations of using only the X-ray data set.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Cristalografia por Raios X
/
Difração de Nêutrons
Tipo de estudo:
Health_economic_evaluation
Idioma:
En
Ano de publicação:
2007
Tipo de documento:
Article