Dear Lammps Users,
I am studying fracture behavior of graphene at higher temperatures. In real conditions when graphene is loaded, H-blunt crack surface will be resulted.
It will be really helpful if someone can suggest me the way to create Hydrogen atomsphere in the system and simulate such H-blunt crack surfaces.
Thanks in advance.
Dear Lammps Users,
I am studying fracture behavior of graphene at higher temperatures. In real
conditions when graphene is loaded, H-blunt crack surface will be resulted.
have you checked on the time scale of such processes? is this going to
be accessible to MD time scales without having to create unrealistic
conditions (e.g. ultra-high hydrogen pressure).
It will be really helpful if someone can suggest me the way to create
Hydrogen atomsphere in the system and simulate such H-blunt crack surfaces.
a quick survey of the list of available commands in LAMMPS will
quickly reveal that there are four straightforward ways to do what you
want:
- build a suitable system with an external tools and create a data file from it
- use create_atoms
- use fix deposit
- use fix gcmc
each of them work in different ways and can insert hydrogen atoms or
hydrogen molecules. of course to see chemical reactions like you want
to see, you also are limited to force fields that support this or you
have to use more approximate methods like fix bond/create.
overall, it is highly recommended to spent time researching similar
studies in the literature and learn from the procedures applied and
their benefits and shortcomings.
axel.