I am trying to orient <0001>(HCP)Zr //<111>FCC ZrH2 Interface.I am not sure how should I do with orient the atoms in such a position inLAMMPS.Can you please tell me or give an example how to create atoms in such orientation?

Hi Ravi,

Are you trying to design a system where lattice vectors for the
Zr(0001) facet coincides with those of the ZrH2(111) surface?


Yes I am trying to create Zr(0001) coincidence with ZrH2(111) .

I'm not sure what you're asking. If you have 2 different lattice
regions, you can create each of them with a lattice and create_atoms
command. The lattice command is flexible enough to allow
you to create any unit cell you wish in any orientation, so if you
do that for both, you can create any interface you want. Whether
atoms from the 2 lattices overlap too much is up to you. See the
delete_atoms overlap command for one option to overcome that.


Hi Steve

Thanks for help.I tried using the lattice FCC for ZrH2 but Im not sure how to place hydrogen in Interstitial sites and then orient the whole cell in 111 direction ?


If you want a unit cell with H interstitial atoms, then you have
to define one. Which you can do with the lattice custom
command, and when you use create_atoms you can create
both types of atoms (see its options). You can orient
the unit cell however you wish with the lattice command.