Writing today to see if I could get a bit of help with a project I'm working on using the PdH potential developed by Zhou, et al. in 2008 ("An embedded-atom method interatomic potential for Pd-H alloys. Firstly, would it be possible to compare the input file used for testing the elastic constants and other fitting parameters used within said paper to the input file I have developed to do these same tests? I have not been able to find it online so far, and am currently having trouble getting the elastic constants correct. Also, is it possible to demonstrate bulk hydrogen diffusion within the Pd lattice? Thus far, I seem to have gained reasonable jump diffusion between tetrahedral and octahedral at a time scale in accordance with what is expected (~10^-13 seconds), but from what it appears in the aforementioned paper, hydrogen may be too light to properly model bulk diffusion. Is this the case, or can this action be seen on the larger time scale?
Thanks for the help,