Refinement of Unit Cell Parameters by Least-Squares: Comments on an Old Technique and the Development of a New Computer Program.

摘要

The determination of unit cell parameters from (X-ray) diffraction data is integral to studies to new crystalline materials. The sensitivity of unit cell parameters to microscopic compositional variations leads to their wide use in the characterization of materials with potentially useful optical and/or electronic properties. Consequently, precise (and accurate) cell parameters are needed even for samples in which incorporation of an internal standard is not possible. To eliminate the requirement of an internal standard, a computer program has been developed that explicitly include refinement of possible systematic errors and geometric aberrations along with the refinement of the unit cell parameters. Systematic errors, Unit cell parameter refinement by least-squares, X-Ray powder diffraction.