Determination ofB-cation chemical short-range order in perovskites from the total pair-distribution function

2008 ◽  
Vol 41 (2) ◽  
pp. 386-392 ◽  
Author(s):  
Victor Krayzman ◽  
Igor Levin
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Short Range ◽  
Short Range Order ◽  
Structural Models ◽  
Range Order ◽  
Cation Order ◽  
Powder Samples ◽  
Complex Perovskites

Short-rangeB-cation order affects the functional properties of many complex perovskites. However, current ability to measure the characteristics of such chemical short-range order (SRO) in perovskite-structured ceramics is limited. In the present study, two distinct methods are compared for the determination of theB-cation SRO parameters from the total scattering pair-distribution function (PDF). Both methods rely on reverse Monte Carlo refinements of the structural models but differ in the procedures used to extract the SRO characteristics. The accuracy of these methods was tested using synthetic PDF data generated for models of prototype Ca(Zr,Ti)O3solid solutions. One of the approaches developed in the present study, which proved to yield the most accurate results, was used to analyze the SRO of Ti and Zr in powder samples of Ca(Zr,Ti)O3.

Pair distribution function analysis of molecular compounds: significance and modeling approach discussed using the example ofp-terphenyl

2012 ◽  
Vol 45 (3) ◽  
pp. 482-488 ◽  
Author(s):  
Nadine Rademacher ◽  
Luke L. Daemen ◽  
Eric L. Chronister ◽  
Thomas Proffen
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Short Range ◽  
Short Range Order ◽  
Function Analysis ◽  
Structural Models ◽  
Range Order ◽  
Molecular Systems ◽  
The Common ◽  
Molecular Compounds

Modeling the pair distribution function (PDF) of molecular compounds is a challenging task because intra- and intermolecular interactions lead to very different features in the PDF. This article discusses the different peak shapes in PDFs of molecular compounds in detail. Moreover, the common methods to calculate PDFs from structural models are summarized and evaluated with respect to molecular systems and an approach to calculate PDFs from molecular crystals more accurately is introduced.p-Terphenyl was chosen as a test compound. It adopts a crystal structure with disordered features and short-range order. The short-range order was previously investigated by analyzing single-crystal diffuse scattering and it was also extracted from experimental PDFs during this study.

scholarly journals Chemical short range order obtained from the atomic pair distribution function

2002 ◽  
Vol 217 (2) ◽  
Author(s):  
Th. Proffen ◽  
V. Petkov ◽  
S. J. L. Billinge ◽  
T. Vogt
Keyword(s):  
Distribution Function ◽  
Pair Distribution Function ◽  
Short Range ◽  
Short Range Order ◽  
Structural Information ◽  
Range Order ◽  
Crystalline Materials ◽  
X Ray ◽  
Atomic Pair Distribution Function ◽  
Atomic Pair

AbstractMany crystalline materials show chemical short range order and relaxation of neighboring atoms. Local structural information can be obtained by analyzing the atomic pair distribution function (PDF) obtained from powder diffraction data. In this paper, we present the successful extraction of chemical short range order parameters from the x-ray PDF of a quenched Cu

A NEUTRON DIFFRACTION DETERMINATION OF SHORT RANGE ORDER IN A Ni63.7Zr36.3 GLASS

1985 ◽  
Vol 46 (C8) ◽  
pp. C8-87-C8-92 ◽  
Author(s):  
R. Bellissent ◽  
J. Bigot ◽  
Y. Calvayrac ◽  
S. Lefebvre ◽  
A. Quivy
Keyword(s):  
Neutron Diffraction ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
Diffraction Determination
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