Search
Now showing items 1-10 of 10
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 ...
Investigation of precipitate in an austenitic ODS steel containing a carbon-rich process control agent
(Elsevier Ltd, 2018)
Austenitic oxide dispersion strengthened (ODS) steels are one of the candidates as a structural material for high-temperature applications in future power plants. To guarantee the necessary high production yield, the ...
Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS
(Elsevier Ltd, 2018)
The ferroelectric distortions in perovskites were a subject of numerous investigations for a long time. However, some controversial results still exist, coming from the analysis of diffraction (X-ray, neutron or electron) ...
Neural Network Approach for Characterizing Structural Transformations by X-Ray Absorption Fine Structure Spectroscopy
(American Physical Society, 2018)
The knowledge of the coordination environment around various atomic species in many functional materials provides a key for explaining their properties and working mechanisms. Many structural motifs and their transformations ...
ODS ferritic steels obtained from gas atomized powders through the STARS processing route: Reactive synthesis as an alternative to mechanical alloying
(Elsevier Ltd, 2018)
Oxide Dispersion Strengthened Ferritic Stainless Steels (ODS FS) are candidate materials for structural components in fusion reactors. Their ultrafine microstructure and the presence of a very stable dispersion of Y-Ti-O ...
Understanding of conversion process of magnetron deposited thin films of amorphous ReOx to crystalline ReO3 upon thermal annealing
(ACS Publications, 2020)
Thin films of rhenium trioxide (ReO3) were produced by reactive DC magnetron sputtering from metallic rhenium target followed by annealing in the air in the range of temperatures from 200C to 350C. Nanocrystalline ...
Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa
(Nature Research, 2021-03)
The discovery of superconductivity above 250 K at high pressure in LaH10 and the prediction of overcoming the room temperature threshold for superconductivity in YH10 urge for a better understanding of hydrogen interaction ...
The local atomic structure and thermoelectric properties of Irdoped ZnO: hybrid DFT calculations and XAS experiments
(Royal Society of Chemistry, 2021)
We combined the hybrid density functional theory (DFT) calculations and X-ray absorption spectroscopy (XAS) experiments in the study of the local atomic structure around Ir ions in ZnO thin films with different iridium ...
Unraveling the Structure and Properties of Layered and Mixed ReO3–WO3 Thin Films Deposited by Reactive DC Magnetron Sputtering
(American Chemical Society, 2022)
Tungsten trioxide (WO3) is a well-known electrochromic material with a wide band gap, while rhenium trioxide (ReO3) is a “covalent metal” with an electrical conductivity comparable to that of pure metals. Since both WO3 ...