Dear all,
Would anyone know where to find the potential for Y-H?
I found some potential for Y-Y in an article from 2013 but so far nothing about Y-H.
Many thanks in advance and best regards,
Christophe
It’s good practice to reference the articles you cite. Otherwise, why would one bother helping if you don’t provide as much background information as possible?
Besides, I have found this review for you, discussing a parametrization strategy for C and H in alloys. It could be a good starting point to devise your own potential.
Thank you for your reply.
The reference I found about the potential Y-Y is “Modified embedded-atom method interatomic potentials for pure Y and the V–Pd–Y ternary system”, Won-Seok Ko and Byeong-Joo Lee 2013 Modelling Simul. Mater. Sci. Eng. 21 085008.
Thank you also for the review that you suggested but it is for Fe-based alloys. I am looking for a potential for Yttrium-Hydrogen.
I am suggesting you follow the method for parametrising a suitable potential if you can’t find any paper on Y-H alloys.
It would be a good idea if we had time but it is not possible given the time left in the current project. Moreover, the idea was to provide some estimations with MD and to compare them with experimental data. Parametrizing a potential would be out of the scope of the project.
Thank you again for your help.