BiPr
NBT
GDC
[11.02.2021]
Here the GDC system is studied by means of DFT simulations. For now I am focusing on on 2x2x2 super-cell, using relaxation and molecular dynamics simulations. To understand the effect of the presence of gadolinium iztope I am running, in parralel "normal" and the "izotope" simulations. The latter one has the ionic mass of gadolium increased to roughly 160au as this is the mas of the experimentally used izotope. Below I am showing the relaxed strucutre of GDC for the "normal" series (red is oxygen, blue is gadolinium and yelow is ceria). It is important to note, that the strucutre of the similarly obtained structure for the "izotope" series is identical to the "normal" with the limmit of numerical precision. This result is highly expected.

To investigate if there is a structural difference between "normal" and "izotope" series at elevated temperature, the MD data was used to calculate radial distribution function patterns between different ionic pairs:

O-O

O-Gd

O-Ce


The MD was performed at 1000K, and the resulting structure is stable (not cations movement). As expected, the MSD for the "izotope" reaches much lower values than this of "normal" sample. The reason for that will explored further once the MSD differency will be prooven by gathering more data.