Hello!
I’m a Lammps beginner, now I’m trying to use reaxff (say CHONSSiPtNiCuCoZrYBa.ff posted by Merinov et al, 0.1021/jz501891y) to simulate the Ni-YSZ models. I found that there are two Zr elements in the parameters provided by authors in supporting information, and it would raise errors in lammps. Now I have noticed that the AMS driver mentioned that they renamed one of the Zr in CHONSSiPtNiCuCoZrYBa.ff (Included force fields — ReaxFF 2024.1 documentation) into Aa. It works for me too. But I’m still confused about why there are two Zr elements in the file, does they refer to different atom types or atoms related to different chemistry environments? I didn’t get much information in the article. Could anyone help to give some explanation or references?
Thanks! John.
Only the authors of that parameter file and the corresponding publication will be able to give a conclusive answer to that. Everybody else just has to speculate and speculation is not something you want to base your research on.
That makes sense… Well, thanks a lot for the reply, I’ll try to contact the authors for more details. And if I get any informations useful, I’ll share them here. THANKS.