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
additional algorithm allows analysis angle applications approach atoms average beam Bragg calculated cell combinatorial optimization configuration constant coordinates correction corresponding cost counts cross-section crystal deconvolution defined density dependent described detector determined diffraction direct display distribution effects elastic scattering energy error estimate example experiment experimental Figure final Fourier function give given inelastic intensity ISIS known limit magnetic Maximum Entropy measured method neutron neutron scattering normalization obtained optimization parameters particular peak performed Phys physical plot positive possible powder presented prior probability problem procedure radial distribution functions range reconstruction References refinement reflections resolution sample scale scan shown shows simulated annealing single solution space spectrum standard statistical structure factor temperature transfer transform unit usually vanadium vector wavelength