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Calibration of the Diffractometer at Low Values of Two Theta

  • R. Jenkins (a1), T. Hom (a1), C. Villamizar (a1) and W. N. Schreiner (a1)

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A set of experimentally obtained “d” values is subject to a variety of random and systematic errors, some of which are inherent to a given diffractometer configuration and some of which may result from incorrect alignment of the diffractometer or technique in establishing peak positions and subsequent calculation of “d” values. In a previous paper (1) we have discussed the problems involved in the identification and control of errors in the computer controlled diffractometer and in that paper we indicated that it is useful to differentiate between different types of two-theta values. Firstly the Theoretical 20 values are those values which are dependant only on the size and distribution of atoms in the unit cell of the phase. The Practical 20 values on the other hand result when aberrations inherent in a given diffractometer geometry are convoluted with the Theoretical 20 values. In terms of their typical magnitudes the most important of these aberrations in decreasing order are: Specimen Displacement, Axial Divergence, Flat Specimen and Transparency Errors. Other inherent errors include refraction and the effects of focal line and receiving slit widths etc., but these latter effects are generally considered small. At the second level, Experimental 20 values also depend on misalignment errors. The third level errors accrue in the conversion of the experimental 20 value to “d” spacing. These errors may arise simply from round-off errors or from more fundamental reasons arising from the polychromatic nature of the source and uncertainties in the wavelength of the diffracted radiation.

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Calibration of the Diffractometer at Low Values of Two Theta

  • R. Jenkins (a1), T. Hom (a1), C. Villamizar (a1) and W. N. Schreiner (a1)

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