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CONCOMITANTLY COMPUTING LATTICE PROPERTIES OF DIAMOND ANVIL CELL DESIGNED X-RAY DIFFRACTION**

Abstract

Computing lattice parameters of X-Ray Diffraction (XRD) experiments quickly and efficiently for generalized data is a significant advantage over single dialog programs which require additional calculations. The research presented herein defines a computational methodology utilizing MATLAB for a concomitant computation of relevant lattice parameters: lattice constant, Full Width Half Max (FWHM), strain, microstrain, and crystallinity. Methods of iterative lattice constant evaluation, Gaussian fitting, and peak area integration are performed utilizing data tables of a Diamond Anvil Cell (DAC) experiment using Cu and Ce only. For the DAC dataset of Cu and Ce, we report lattice constants computed to within 5% of the accepted values and FWHM within 0.3 2θ of actual values. This script not only offers a computational tool for analyzing DAC X-ray diffraction data but also showcases its applicability to a broader range of experimental conditions. The ability to efficiently compute lattice properties of general datasets represents a valuable contribution to the field, emphasizing the presented methodology’s potential for broader scientific applications. The results contribute to the understanding of material behavior under extreme conditions, reflecting utility in further research.

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