title: Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data.
abstract: The recently published method for the structure refinement from three-dimensional precession electron diffraction data using dynamical diffraction theory [Palatinus et al. (2015). Acta Cryst. A71, 235-244] has been applied to a set of experimental data sets from five different samples - Ni2Si, PrVO3, kaolinite, orthopyroxene and mayenite. The data were measured on different instruments and with variable precession angles. For each sample a reliable reference structure was available. A large series of tests revealed that the method provides structure models with an average error in atomic positions typically between 0.01 and 0.02 Å. The obtained structure models are significantly more accurate than models obtained by refinement using kinematical approximation for the calculation of model intensities. The method also allows a reliable determination of site occupancies and determination of absolute structure. Based on the extensive tests, an optimal set of the parameters for the method is proposed.
authors.affiliation: Institute of Physics of the AS CR, Na Slovance 2, Prague, Czech Republic.
authors.forename: Lukáš
authors.initials: L
authors.lastname: Palatinus
authors.affiliation: Institute of Physics of the AS CR, Na Slovance 2, Prague, Czech Republic.
authors.forename: Cinthia Antunes
authors.initials: CA
authors.lastname: Corrêa
authors.affiliation: Laboratoire CRISMAT, UMR CNRS 6508, ENSICAEN, 6 Bd Maréchal Juin, F-14050 Caen CEDEX 4, France.
authors.forename: Gwladys
authors.initials: G
authors.lastname: Steciuk
authors.affiliation: UMET, Université Lille1, CNRS UMR 8207, 59655 Villeneuve d'Ascq, France.
authors.forename: Damien
authors.initials: D
authors.lastname: Jacob
authors.affiliation: UCCS, ENSCL, CNRS UMR 8181, 59652 Villeneuve d'Ascq, France.
authors.forename: Pascal
authors.initials: P
authors.lastname: Roussel
authors.affiliation: Laboratoire CRISMAT, UMR CNRS 6508, ENSICAEN, 6 Bd Maréchal Juin, F-14050 Caen CEDEX 4, France.
authors.forename: Philippe
authors.initials: P
authors.lastname: Boullay
authors.affiliation: Institute of Physics of the AS CR, Na Slovance 2, Prague, Czech Republic.
authors.forename: Mariana
authors.initials: M
authors.lastname: Klementová
authors.affiliation: Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Piazza S. Silvestro 12, Pisa, Italy.
authors.forename: Mauro
authors.initials: M
authors.lastname: Gemmi
authors.affiliation: Institute of Physics of the AS CR, Na Slovance 2, Prague, Czech Republic.
authors.forename: Jaromír
authors.initials: J
authors.lastname: Kopeček
authors.affiliation: Dipartimento di Scienze della Terra e dell'Ambiente, Università di Pavia, 27100 Pavia, Italy.
authors.forename: M Chiara
authors.initials: MC
authors.lastname: Domeneghetti
authors.affiliation: Dipartimento di Scienze della Terra, Università di Torino, 10125 Torino, Italy.
authors.forename: Fernando
authors.initials: F
authors.lastname: Cámara
authors.affiliation: Institute of Physics of the AS CR, Na Slovance 2, Prague, Czech Republic.
authors.forename: Václav
authors.initials: V
authors.lastname: Petříček
keywords: dynamical diffraction; electron crystallography; electron diffraction tomography; kaolinite; mayenite; orthopyroxene; precession