Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "CP2K"
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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 ... -
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 ...