Materials Science Forum, Vol.378-3, 59-64, 2001
MEM-based structure-refinement system REMEDY and its applications
A Rietveld-analysis program RIETAN was combined with MEED for a maximum-entropy method (MEM) to grow into an integrated software REMEDY. At first, 'observed' structure factors, F-o, estimated after Rietveld analysis are analyzed by the MEM to give electron/nuclear densities biased by a structural model. Then, we evaluate structure factors, (FeMEM)-M-(), by the Fourier transform of the densities and fit the whole powder pattern calculated from the F-e(MEM) data to the observed one to refine parameters irrelevant to the structure. F-o data obtained in such a manner are analyzed again by the MEM. MEM analysis and whole-pattern fitting are alternately repeated until R factors in the pattern fitting no longer decrease. REMEDY was utilized to investigate (a) positional disorder of K+ ions interlayered in KxTi2-x/3Li(x)/O-3(4), (b) atomic arrangement of K clusters in K-type LTA, and (c) nuclear/electron-density distribution in HgBa2CUO4+delta.
Keywords:electron density;layered compound;maximum-entropy method;nuclear density;superconductor;whole-pattern fitting;zeolite