Molecular dynamics and reverse Monte Carlo modeling of scheelite-type AWO4 (A = Ca, Sr, Ba) W L3-edge EXAFS spectra. (18th October 2016)

• Record Type: Journal Article
• Authors: Kalinko, Aleksandr; Bauer, Matthias; Timoshenko, Janis; Kuzmin, Alexei
• Is Part Of: Physica scripta. Volume 91:Number 11(2016:Nov.)
• Publication Date: 2016-10-18
• Subjects: tungstates -- EXAFS -- W L3-edge -- molecular dynamics -- reverse Monte Carlo; Physics -- Periodicals; 530.05
• DOI: 10.1088/0031-8949/91/11/114001
• Languages: English
• ISSNs: 0031-8949

Abstract

Abstract: Classical molecular dynamics (MD) and reverse Monte Carlo methods coupled with ab initio multiple-scattering extended x-ray absorption fine structure (EXAFS) calculations were used for modeling of scheelite-type AWO4 (A = Ca, Sr, Ba) W L 3 -edge EXAFS spectra. The two theoretical approaches are complementary and allowed us to perform analysis of full EXAFS spectra. Both methods reproduce well the structure and dynamics of tungstates in the outer coordination shells, however the classical MD simulations underestimate the W–O bond MSRD due to a neglect of quantum zero-point-motion. The thermal vibration amplitudes, correlation effects and anisotropy of the tungstate structure were also estimated.