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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 ...
Changes in structure and conduction type upon addition of Ir to ZnO thin films
(Elsevier B.V., 2017)
Zn-Ir-O (Zn/Ir ≈ 1/1) thin films have been reported to be a potential p-type TCO material. It is, however, unknown whether it is possible to achieve p-type conductivity at low Ir content, and how the type and the magnitude ...
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) ...
Optical properties of zinc-iridium oxide thin films
(Institute of Physics Publishing, 2019)
We present the results of an investigation of ultraviolet, visible, near-infrared (UV-Vis-NIR) and X-ray absorption spectroscopy absorption spectra for zinc-iridium oxide (Zn-Ir- O) thin films with various iridium ...
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 ...
High power impulse magnetron sputtering of Zn/Al target in an Ar and Ar/O2 atmosphere: The study of sputtering process and AZO films
(Elsevier B.V., 2019)
Reactive high power impulse magnetron sputtering (R-HiPIMS) has been demonstrated as a promising technique for the ZnO:Al (AZO) thin film deposition at low temperature with improved electrical properties compared to the ...