Hi everyone,
I am trying to simulate the hydrogen desorption process in MgH₂ using LAMMPS (replicating experimental T-P conditions). Here's what I currently do:
PROBLEMS:
- The structure distorts significantly during the simulation. The volume expands so much that Mg and H atoms no longer interact properly with their neighbors.
- Due to the periodic boundary conditions, I cannot track desorbed atoms properly; atoms leaving the simulation cell reappear in the equivalent periodic image, keeping the total number of atoms constant.
QUESTIONS:
- Are my steps reasonable for simulating hydrogen desorption in MgH₂?
- How can I address the structural distortions and excessive volume expansion?
- What is the best way to handle desorption when using non-periodic boundaries to track desorbed atoms?
Any advice or general guidelines for setting up a reliable desorption simulation would be greatly appreciated!