Estimating the lattice constants from x-ray diffraction patterns in the presence of a zero-point shift
Abstract
X-ray diffraction (XRD) has been used in analyzing the crystal structure and composition of materials. The accuracy of this information is crucial for determining and understanding the material properties. However, detector miscalibrations arise from instrumental errors and lead to shifted XRD patterns. This limitation compromises the generated XRD data and subsequent analysis. In this study, we present a model to calculate the zero-point shift and the lattice parameters. The model was developed using multiple linear regression and elementary error analysis. We validated the model using simulated XRD data and showed that it can accurately calculate the lattice parameters in the presence of a zero-point shift. Our paper shows a practical and reliable means to estimate detector miscalibrations and improve the accuracy of XRD analysis.
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