LAMMPS: TOTAL NUMBER OF ATOM JUMPS & JUMPING RATE

Dear LAMMPS users and developers,

I working on yttria stablilized zirconia(YSZ) system , in which oxygen atoms are moves through vacancy mechanisam in YSZ crystal structure.

I want to find out

  1. oxygen jumping frequency

  2. total number of jumps of oxygen in yttria stabilized zirconia crystal structure .

Can anyone helping , is there any possibility to find particular atom jump in a system through lammps.

Thanks

Find a suitable potential to model O in YSZ, build the YSZ structure with vacancies, add some O to the structure, then run NVE simulations while computing the MSD of O atoms. By sampling enough configurations, you should be able to obtain what you want vs. vacancy concentration.

Ray