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Complex Defect in Pyrite and Its Structure Model Derived from Geometric Phase Analysis

Published online by Cambridge University Press:  18 June 2013

Péter Németh*
Research Center for Natural Sciences, Institute of Materials and Environmental Chemistry, Hungarian Academy of Sciences, H-1025 Budapest, Pusztaszeri út 59-67, Hungary School of Earth and Space Exploration, Arizona State University, Tempe, AZ 85287-1404, USA
István Dódony
Department of Mineralogy, Eötvös Loránd University, 1117 Budapest, Pázmány Péter sétány 1/A, Hungary
Mihály Pósfai
Department of Earth and Environmental Sciences, University of Pannonia, 8200 Veszprém, Egyetem utca 10, Hungary
Peter R. Buseck
School of Earth and Space Exploration, Arizona State University, Tempe, AZ 85287-1404, USA Department of Chemistry and Biochemistry, Arizona State University, Tempe, AZ 85287-1604, USA
*Corresponding author. E-mail:
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New methods for defect analysis can lead to improved interpretation of experimental data and thus better understanding of material properties. Although transmission electron microscopy (TEM) has been used to study defects for many decades, interpretive ambiguities can arise for cases that seem simple or even trivial. Using geometric phase analysis (GPA), an image processing procedure, we show that an apparent simple line defect in pyrite has an entirely different character. It appears to be a b = ½[100] edge dislocation as viewed in a [001] high-resolution TEM (HRTEM) image, but the measured ux and uy displacements are asymmetric, which is inconsistent with a simple line dislocation. Instead, the defect is best understood as a terminating {101} marcasite slab in pyrite. The simulated HRTEM image based on this model reproduces the defect contrast and illustrates the power of GPA analysis for (1) avoiding potential pitfalls of misinterpreting apparently simple defects in HRTEM images, (2) detecting differences in elastic properties at the atomic scale, and (3) providing data for the positions of atom columns, thereby facilitating the construction of structure models for complex defects.

Materials Applications
Copyright © Microscopy Society of America 2013 

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