Combined method for ab initio structure solution from powder diffraction data
نویسندگان
چکیده
A new direct-space method for ab initio solution of crystal structures from powder diffraction diagrams is presented. The approach consists of a combined global optimization (`Pareto optimization') of the difference between the calculated and the measured diffraction pattern and of the potential energy of the system. This concept has been tested successfully on a large variety of ionic and intermetallic compounds.
منابع مشابه
Ab initio structure study from in-house powder diffraction of a novel ZnS(EN)0.5 structure with layered wurtzite ZnS fragment.
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