Premium
Modeling of energy‐dispersive X‐ray diffraction for high‐symmetry crystal orientation
Author(s) -
Dragoi Danut,
Dragoi Alexandru
Publication year - 2019
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.742
H-Index - 83
ISSN - 2053-2733
DOI - 10.1107/s2053273318013864
Subject(s) - diffraction , orientation (vector space) , goniometer , plane (geometry) , energy (signal processing) , x ray crystallography , crystal (programming language) , subroutine , physics , function (biology) , crystallography , optics , geometry , computational physics , mathematics , computer science , chemistry , quantum mechanics , evolutionary biology , biology , programming language , operating system
The methods for X‐ray crystal orientation are rapidly evolving towards versatility, fewer goniometry measurements, automation, high accuracy and precision. One method that attracts a lot of attention is energy‐dispersive X‐ray diffraction (EDXRD) which is based on detecting reflections from crystallographic planes in a crystal at fixed angles of a parallel polychromatic X‐ray incident beam. In theory, an EDXRD peak can move in a diffraction pattern as a function of a crystallographic plane d ‐spacing and its orientation relative to a fixed direction in space can change also. This is equivalent to the possibility of measuring the orientation of single crystals. The article provides a modeling for the EDXRD method whose main feature is the nonmoving crystal in the sense of traditional goniometry where the angle measurements of diffracting planes are a must. The article defines the equation of orientation for the method and shows the derivation in great detail. It is shown that the exact solutions of the equations can be obtained using the generalized reduced gradient method, a mathematical subroutine that is implemented in Excel software. The significance and scientific impact of the work are discussed along with the validated tested results.