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The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models
-
Alexei Kuzmin
,
Andris Anspoks
Published/Copyright:
November 6, 2015
Abstract
Extended X-ray absorption fine structure (EXAFS) spectroscopy and molecular dynamics (MD) simulations are two complementary techniques widely used to study the atomic structure of materials. Their combined use, known as the MD-EXAFS approach, allows one to access the structural information, encoded in EXAFS, far beyond the nearest coordination shells and to validate the accuracy of the interaction potential models. In this study we demonstrate the use of the MD-EXAFS method for a validation of several force-field models on an example of the cubic-perovskite SrTiO3 and hexagonal wurtzite-type ZnO crystals.
Acknowledgement
This work was supported by the Latvian Science Council grant no. 187/2012.
Received: 2015-7-26
Accepted: 2015-10-11
Published Online: 2015-11-6
Published in Print: 2016-4-28
©2015 Walter de Gruyter Berlin/Boston
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Articles in the same Issue
- Frontmatter
- Preface
- Element Specific Structure Determination Using Modern X-ray and Neutron Techniques
- Fast Calculation Algorithm Using Barton's Method for Reconstructing Three-Dimensional Atomic Images from X-ray Fluorescence Holograms
- Matrix Effects in X-ray Fluorescence Holography: Samples of Arbitrary Thickness
- Atomic Structure Imaging in ZnSe and Mixed Zn0.74Mn0.2Be0.06Se Crystals with X-ray Fluorescence Holography
- X-ray Fluorescence Holographic Study on High-Temperature Superconductor FeSe0.4Te0.6
- Crystalline Quality and Structure of MBE-Grown Ferromagnetic Semiconductor ZnSnAs2:Mn Thin Films Revealed by High-Resolution X-ray Diffraction Measurements
- X-ray Fluorescence Holography for a Ti–Nb Binary Alloy Consisting of the Martensite, Austenite and Omega Phase
- Circular Dichroism in Cu Resonant Auger Electron Diffraction
- The Use of X-ray Absorption Spectra for Validation of Classical Force-Field Models
- Local Structure of Cobalt Tungstate Revealed by EXAFS Spectroscopy and Reverse Monte Carlo/Evolutionary Algorithm Simulations
- Confirmation of no Structural and Chemical Changes in Curie Temperature Variable Co Ultrathin Films by Electric Field
- Dynamical Response of the Electric Double Layer Structure of the DEME-TFSI Ionic Liquid to Potential Changes Observed by Time-Resolved X-ray Reflectivity
