Journal ArticleDOI
ReX: a computer program for structural analysis using powder diffraction data
TLDR
Multi-platform software has been developed for the analysis of powder diffraction data, with particular focus on structure solution, which provides a Rietveld optimization engine with the possibility of refining parameters describing both the sample and the instrument model.Abstract:
Multi-platform software has been developed for the analysis of powder diffraction data, with particular focus on structure solution. The program provides a Rietveld optimization engine, with the possibility of refining parameters describing both the sample and the instrument model. Geometric constraints such as rigid fragments and torsion angles can be defined for the atomic structure, to reduce the number of degrees of freedom of the model. An innovative hierarchical description of the asymmetric unit has been adopted, which allows, in principle, the definition of arbitrarily complex geometric relationships. Additionally, global optimization algorithms may be used in place of the standard nonlinear least squares, when particularly challenging problems are being faced.read more
Citations
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Journal ArticleDOI
In situ XRD, XPS, TEM, and TPR study of highly active in co oxidation CuO nanopowders
Dmitry A. Svintsitskiy,Tatyana Yu. Kardash,Olga A. Stonkus,Elena M. Slavinskaya,Andrey I. Stadnichenko,Sergei V. Koscheev,A. P. Chupakhin,Andrei I. Boronin +7 more
TL;DR: In this article, a combination of in situ XPS, XRD, and HRTEM methods was applied to investigate initial steps of CuO nanoparticles reduction, to identify oxygen and copper species and to revealed structural features in the dependence on reducing power of reaction medium.
Journal ArticleDOI
Structural refinement, optical and microwave dielectric properties of BaZrO3
S. Parida,S. K. Rout,L. S. Cavalcante,E. Sinha,M. Siu Li,V. Subramanian,Nisha Gupta,Vibha Rani Gupta,José Arana Varela,Elson Longo +9 more
TL;DR: In this article, X-ray diffraction, Rietveld refinement, and Fourier transform infrared (FT-IR) spectroscopy were used to characterize barium zirconate (BaZrO 3 ) ceramics synthesized by solid state reaction method and sintered at 1670°C for 4h.
Journal ArticleDOI
Efficient room temperature aqueous Sb2S3 synthesis for inorganic–organic sensitized solar cells with 5.1% efficiencies
Karl C. Gödel,Yong Chan Choi,Bart Roose,Aditya Sadhanala,Henry J. Snaith,Sang Il Seok,Ullrich Steiner,Sandeep Pathak,Sandeep Pathak +8 more
TL;DR: This simplified deposition route allows the manufacture of sensitized mesoporous-TiO2 solar cells with power conversion efficiencies up to η = 5.1% and shows that the sub-bandgap trap-state density is lower in Sb2S3 films deposited with this method, compared to standard deposition protocols.
Journal ArticleDOI
Facile synthesis of ZnS/MnS nanocomposites for supercapacitor applications
TL;DR: In this paper, a facile fabrication of pristine zinc sulfide (ZnS), manganese sulfide, and ZnS/MnS nanocomposites via cost-effective chemical precipitation method for electrochemical supercapacitor applications was reported.
Journal ArticleDOI
Facile preparation of CuWO4 porous films and their photoelectrochemical properties
Aline Estefany Brandão Lima,M.J.S. Costa,R. S. Santos,N. C. Batista,Laécio S. Cavalcante,Elson Longo,Geraldo E. Luz,Geraldo E. Luz +7 more
TL;DR: In this article, the structure and photoelectrochemical properties of CuWO4 porous films synthesized by a co-precipitation method followed by a hydrothermal treatment were investigated.
References
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Book
Design Patterns: Elements of Reusable Object-Oriented Software
TL;DR: The book is an introduction to the idea of design patterns in software engineering, and a catalog of twenty-three common patterns, which most experienced OOP designers will find out they've known about patterns all along.
Journal Article
The Rietveld method
TL;DR: In this paper, the early days of the Rietveld method are described, along with a retrospective view of its application in various areas of physics, such as X-ray and neutron analysis.
Journal ArticleDOI
Rietveld refinement of Debye–Scherrer synchrotron X‐ray data from Al2O3
TL;DR: In this paper, the application of the Rietveld refinement technique to synchrotron X-ray data collected from a capillary sample of Al2O3 in Debye-Scherrer geometry is described.
Journal ArticleDOI
TREOR, a semi-exhaustive trial-and-error powder indexing program for all symmetries
TL;DR: TREOR as discussed by the authors is an indexing program based on trial-and-error methods that contains separate routines for cubic, tetragonal, hexagonal, orthorhombic, monoclinic and triclinic symmetries.
Journal ArticleDOI
Powder pattern indexing with the dichotomy method
Ali Boultif,Daniel Louër +1 more
TL;DR: In this article, the DICVOL04 algorithm was extended to include a tolerance to the presence of impurity (or inaccurately measured) diffraction lines, a refinement of the zero-point position, a reviewing of all input lines from the solution found from, generally, the first 20 lines, and a cell analysis, based on the concept of the reduced cell, to identify equivalent monoclinic and triclinic solutions.
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