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An Experimental Evaluation of Computational Methods For Determining Lattice Parameters Using Bragg-Brentano Powder Diffractometry

  • E.A. Payzant (a1) and H.W. King (a1)

Abstract

Computational methods for determining precision lattice parameters based on extrapolation, lattice refinement, least squares and trial and error indexing, with intermediate corrections for peak positions using external and internal standards, have been evaluated with respect to the ICDD published values for zincite. Lattice parameters can be routinely determined to an accuracy of one part in ten thousand without the use of external or internal standards, by using computational extrapolation on data with a well aligned and maintained diffractometer. Lattice refinement determination of lattice parameters was only effective, with respect to the ICDD values, when used in conjunction with external and internal Standards. Least squares yielded results with low standard deviations, but the use of standards did not reduce the refined sample displacement or zero angle errors, and gave an increased error in lattice parameters with respect to the ICDD values. The trial and error indexing, which can only be used with peak positions corrected with respect to both external and internal standards, gave relatively low de Wolff and Smith-Snyder figures of merit, but nevertheless yielded lattice parameters of the highest accuracy of one part in twelve thousand, with respect to the ICDD values.

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An Experimental Evaluation of Computational Methods For Determining Lattice Parameters Using Bragg-Brentano Powder Diffractometry

  • E.A. Payzant (a1) and H.W. King (a1)

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