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Calculation of diffraction line profiles in the case of coupled stacking fault and size‐effect broadening: application to boehmite AlOOH
Author(s) -
Grebille D.,
Bérar J. F.
Publication year - 1986
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/s0021889886089483
Subject(s) - boehmite , stacking , fault (geology) , stacking fault , diffraction , materials science , function (biology) , amplitude , stoichiometry , line (geometry) , crystallography , chemistry , composite material , geometry , physics , mathematics , optics , geology , organic chemistry , aluminium , evolutionary biology , seismology , biology
A method that allows the calculation of the profile of the whole X‐ray diffraction pattern of a powder, taking into account simultaneously a size‐effect broadening and the influence of a stacking fault in a layered structure is described. A model of a stacking fault has been chosen as a function of experimental data recorded with gels or divided powders of boehmite AlOOH. By means of profile refinements, an amplitude and a fault probability have been deduced and correlated with the presence of non‐stoichiometric excess water. The procedure can be generalized to the same faulting mechanism in other materials or to other types of fault.