Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "Ab initio molecular dynamics"
Now showing items 1-2 of 2
-
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 ... -
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 ...