X-ray or gamma ray systems or devices – Specific application – Diffraction – reflection – or scattering analysis
Patent
1997-03-07
2000-06-27
Bruce, David V.
X-ray or gamma ray systems or devices
Specific application
Diffraction, reflection, or scattering analysis
378 54, G01N 23207
Patent
active
060815795
ABSTRACT:
In a crystal structure analysis using an X-ray diffraction method or the like, using a measured value y.sup.0 i of a sample and an expected crystal structure parameter, a vector F having the logarithmic conversion value of the measured value as a matrix element is determined by f.sub.i =k.multidot.log(y.sub.i +.delta.-b.sub.i) from a value y.sub.i of the measured value y.sup.0 i after count missing correction of a detector, a background strength b.sub.i and a positive value .delta. of less than 1, a vector F.sub.c having the logarithmic conversion value of the calculated value as a matrix element is obtained by F.sub.ci =k.multidot.log(y.sub.ci) from the value vector obtained by calculation from the crystal structure parameter, a weight matrix W is obtained from device function matrix, systematic error, and accidental error, and the calculated value vector F.sub.c is determined so that a residual square sum s (=(F-F.sub.c).sup.t W(F-F.sub.c)) obtained by multiplying a difference between F and F.sub.c by the weight matrix is minimized and converged to obtain a crystal structure parameter.
REFERENCES:
patent: 5483960 (1996-01-01), Steiger et al.
J. Nguyen et al., "A Computer Program to Analyze X-Ray Diffraction Films," Review of Scientific Instruments, vol. 64, No. 12, Dec. 1993, pp. 3456-3461.
E.H. Kisi, "Rietveld Analysis of Powder Diffraction Patterns," Materials Forum, vol. 18, 1994, pp. 135-153.
The Rietveld Method, Fujio Izumi: Journal of the Crystallography Society of Japan 34, 76 (1992).
Murakami Yuichiro
Nagano Ichiro
Bruce David V.
Mitsubishi Heavy Industries Ltd.
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