ab initio molecular dynamics simulation of phase transition
Posted: Wed Aug 24, 2016 10:27 am
Dear ABINIT users!
I wan to simulate phase transition at room temperature. During this phase transition one cation should occupy the position of vacancy. Which ensemble and/or ionmov should i use?
Best wishes, Maxim.
I wan to simulate phase transition at room temperature. During this phase transition one cation should occupy the position of vacancy. Which ensemble and/or ionmov should i use?
Best wishes, Maxim.