Neutron Scattering Data Analysis 1990, Proceedings of the Conference on Neutron Scattering, 14-16 March 1990, Rutherford Appleton Laboratory, UKM. W. Johnson |
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Page 34
... refinement problems . 6.1 Crystal structure determination from diffraction data The use of simulated annealing ( the name had not been invented yet ! ) to solve the phase problem has been proposed as early as 1979 by Khachaturyan et al ...
... refinement problems . 6.1 Crystal structure determination from diffraction data The use of simulated annealing ( the name had not been invented yet ! ) to solve the phase problem has been proposed as early as 1979 by Khachaturyan et al ...
Page 35
... refinement ( typically 1 Å ) . This two - step process ( refered to as 1.s. refinement + model building ) must be repeated a number of times which requires a lot of computing time and human effort . In an attempt to keep manual ...
... refinement ( typically 1 Å ) . This two - step process ( refered to as 1.s. refinement + model building ) must be repeated a number of times which requires a lot of computing time and human effort . In an attempt to keep manual ...
Page 93
... refinement , using the Rietveld technique1 , of structures containing more than 100 positional parameters . Despite these technical advances and the renewed popularity of the technique , powder diffraction suffers from the inevitable ...
... refinement , using the Rietveld technique1 , of structures containing more than 100 positional parameters . Despite these technical advances and the renewed popularity of the technique , powder diffraction suffers from the inevitable ...
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Common terms and phrases
Acta Cryst algorithm applications approach atoms Bayesian beam Bragg peaks calculated configuration constraints coordinates corresponding cost function cross-section crystallographic Data Anal data analysis data set defined determined diffraction data diffractometer distribution elastic scattering energy error bars example experiment experimental Figure Fourier transform Gaussian GENIE GENIE-V3 histogram inelastic instrument intensity interpolation inverse ISIS likelihood function magnetic structure Markov chain matrix MaxEnt Reconstruction Maximum Entropy McGreevy measured method molecular MoO3 neutron diffraction neutron scattering normalisation normalization obtained optimisation optimization problems parameters Patterson map performed Phys plot positive powder diffraction presented at Neutron prior probability procedure quasielastic refinement reflectivity data resolution function ROTAX Rutherford Appleton Laboratory sample scan Scatt scattering law shown simulated annealing single crystal solution spectra spectrometer spectrum statistical structure factor symmetry temperature time-of-flight truncation UNIRAS unit cell vanadium vector wavelength workspace