Search
Now showing items 1-7 of 7
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 ...
Interpretation of the Cu K-edge EXAFS spectra of Cu3N using ab initio molecular dynamics
(Elsevier Ltd, 2020)
Cubic copper nitride (Cu3N) has anti-perovskite structure, and its properties are strongly affected by anisotropic thermal vibrations of copper atoms. Ab initio molecular dynamics (AIMD) simulations were performed in the ...
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) ...
Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
(Elsevier Ltd., 2020)
The contribution of static and thermal disorder is one of the largest challenges for the accurate determination of the atomic structure from the extended X-ray absorption fine structure (EXAFS). Although there are a number ...
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 ...
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 ...