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Thermal disorder and correlation effects in anti-perovskite-type copper nitride
(Elsevier Ltd, 2017)
Reverse Monte Carlo simulations coupled with evolutionary algorithm were employed for the analysis of the temperature dependent (10–300 K) Cu K-edge extended X-ray absorption fine structure (EXAFS) spectra of polycrystalline ...
Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size
(Elsevier B.V., 2020)
Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher temperatures. Here the NTE effect in ScF3 ...
Analysis of the U L3-edge X-ray absorption spectra in UO2 using molecular dynamics simulations
(Elsevier Ltd, 2017)
Uranium L3-edge X-ray absorption spectroscopy was used to study the atomic structure of uranium dioxide (UO2). The extended X-ray absorption fine structure (EXAFS) was interpreted within the ab initio multiple-scattering ...
Low temperature X-ray absorption spectroscopy study of CuMoO4 and CuMo0.90W0.10O4 using reverse Monte-Carlo method
(Elsevier Ltd, 2019)
Reversible thermochromic phase transition between α- and γ-phases was studied in CuMoO4 and CuMo0.90W0.10O4 using X-ray absorption spectroscopy in the temperature range of 10–300 K. Reverse Monte Carlo modelling with ...
Advanced approach to the local structure reconstruction and theory validation on the example of the W L3-edge extended X-ray absorption fine structure of tungsten
(IOP Publishing, 2018)
Atomistic simulations of the experimental W L3-edge extended x-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. ...
Influence of Nb-doping on the local structure and thermoelectric properties of transparent TiO2:Nb thin films
(Elsevier Ltd, 2020)
Transparent n-type niobium-doped titanium dioxide thin films (TiO2:1.5 at.%Nb) with pronounced thermoelectric properties were produced from a composite Ti:Nb target by reactive magnetron sputtering. The thin films were ...
High-temperature X-ray absorption spectroscopy study of thermochromic copper molybdate
(Acta Materialia Inc, 2019)
X-ray absorption spectroscopy at the Cu and Mo K-edges was used to study the effect of heating on the local atomic structure and dynamics in copper molybdate (α-CuMoO4) in the temperature range from 296 to 973 K. The reverse ...
Probing the Thermochromic Phase Transition in CuMoO4 by EXAFS Spectroscopy
(Wiley-VCH Verlag, 2018)
Extended X-ray absorption fine structure (EXAFS) spectroscopy at the Mo K-edge is used to follow the thermochromic γ-to-α phase transition in copper molybdate (CuMoO4). The temperature dependence (10–300 K) of the radial ...
Recent progress in high-pressure X-ray absorption spectroscopy studies at the ODE beamline
(Taylor and Francis Ltd., 2020)
High pressure energy-dispersive X-ray absorption spectroscopy is a valuable structural technique, especially, when combined with a nano-polycrystalline diamond anvil cell. Here we present recent results obtained using the ...
Origin of Pressure-Induced Metallization in Cu3N: An X-ray Absorption Spectroscopy Study
(Wiley-VCH Verlag, 2018)
High-pressure (0–26.7 GPa) Cu K-edge X-ray absorption spectroscopy is used to study possible structural modifications of anti-perovskite-type copper nitride (Cu3N) crystal lattice. The analysis of X-ray absorption near-edge ...