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Combined method for ab initio structure solution from powder diffraction data
Author(s) -
Putz H.,
Schön J. C.,
Jansen M.
Publication year - 1999
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889899006615
Subject(s) - ab initio , intermetallic , powder diffraction , diffraction , materials science , ab initio quantum chemistry methods , crystal structure , ionic bonding , crystallography , chemistry , physics , molecule , optics , metallurgy , ion , organic chemistry , alloy
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.