Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F15%3A10318544" target="_blank" >RIV/00216208:11320/15:10318544 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68378271:_____/15:00452352

Výsledek na webu

<a href="http://dx.doi.org/10.1107/S2052520615017023" target="_blank" >http://dx.doi.org/10.1107/S2052520615017023</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1107/S2052520615017023" target="_blank" >10.1107/S2052520615017023</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

Popis výsledku v původním jazyce

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 angstrom. The obtained structure models are significantly more accurate than models obtained by refinement using kinematicalapproximation 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 me

Název v anglickém jazyce

Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

Popis výsledku anglicky

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 angstrom. The obtained structure models are significantly more accurate than models obtained by refinement using kinematicalapproximation 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 me

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

ISSN

2052-5206

e-ISSN

—

Svazek periodika

71

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

740-751

Kód UT WoS článku

000366321100019

EID výsledku v databázi Scopus

2-s2.0-84949234672