How to deal with atoms sputtering

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1

Steve and Axel,

Thanks very much for your reply.
Yes, I used a non-periodic and shink-wrapped bundary condiction in simulations.
In my case, I think f or m type boundary should be adopted. But I found “fs” and “fm” is used in the examples in manual. I am confused when the two types of boundary used together, what is the exact boundary condition in simulation?

2011-07-26

2

Steve and Axel,

   Thanks very much for your reply\.
    Yes, I used a non\-periodic and shink\-wrapped bundary condiction in

simulations.
In my case, I think f or m type boundary should be adopted. But I
found "fs" and "fm" is used in the examples in manual. I am confused when
the two types of boundary used together, what is the exact boundary
condition in simulation?

first off. "s" and "m" are effectively the same, only "m" cannot shrink
below a fixed value. "fs" or "fm" means a fixed boundary (= atoms do get lost)
for the lower boundary in the given directions and a shrinkwrapped boundary
(=atoms do not get lost) for the upper boundary of the non-periodic dimension.

all of them are non-periodic. which one is the right choice for your system
depends on how you have set it up. this is near impossible to discuss from
remote with so few information about your simulation.

i suggest you re-read the documentation about the boundary command
and simulation boxes with this additional explanations and see where it
takes you. you may get struck by a sudden flash of enlightenment.
it has happened before.

cheers,
    axel.