Dear LAMMPS developers and users
I want to simulate the primary cascades in (1) hcp (800 K), (2) partially hcp and partially bcc (920 K), and (3) bcc (1300 K) Zr.
Based on the eam/fs potential I use (which clearly states that the potential file is fitted for phase transition simulation), I tried to simulate the phase transition using LAMMPS (with fix nvt command, and raising the box temperature to the desired value), but unfortunately my structure did not transform from hcp to bcc even at 1400 K (which is physically meaningless). So, I believe that the potential file is only fitted to reproduce the thermodynamics for structures with a known lattice.
Now I have a question:
Can I create a simulation box using LAMMPS, which is “partially hcp & bcc”? (The status of the material during the phase transition; neither prefect hcp nor prefect bcc)