If you are defining a "bond" as 2 atoms within
a cutoff distance, why would you not expect the
total # to fluctuate with time, since atoms are moving?
Steve
If you are defining a "bond" as 2 atoms within
a cutoff distance, why would you not expect the
total # to fluctuate with time, since atoms are moving?
Steve
Steve,
I am trying to study mechanical & thermal properties as a function of no of bonds at the interface (between Carbon & Silicon). So, i want them to be fixed thru out the simulation. I read some literature where that has been done with forcefields like COMPASS & PCFF. I want to know whether if its possible with tersoff.
REGARDS
KC
Steve,
I am trying to study mechanical & thermal properties as a
function of no of bonds at the interface (between Carbon & Silicon). So, i
want them to be fixed thru out the simulation. I read some literature where
that has been done with forcefields like COMPASS & PCFF. I want to know
whether if its possible with tersoff.
no. tersoff is a very different force field from the other two,
since it allows bonds to break and form (i.e. it is more realistic).
to have a constraint on the number of bonds would be a
rather unphysical model, don't you think?
axel.
Tersoff is a bond-order potential, which means that a "bond"
is inferred for a particular pair of atoms by the configuration
of atoms around it. I don't think it makes any sense
with that kind of model to talk about "fixed" bonds.
Steve