Abstract
This paper proposes an automated method for crystal structure refinement in powder diffraction to solve some outstanding issues including a great number of manual interventions, time-consuming and low efficiency caused by manual refinement of refinement software. The automated method is based on crystal parameters sorting space, black-box model and Fullprof software. The automated method can get the best refinement result in all kinds of order of crystal parameters refinement by “optimal Rwp (the weighted profile R factor) search algorithm”. Meanwhile, an automated auxiliary system has been developed by the Python language to implement the application of the automated method to experimental data. The experimental results show that the automated method is feasible, which can save time and reduce the error rate caused by a lot of repeated manual refinement experiments, and improve the refinement efficiency.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
