Dear Lammps Users
I have a ionic crystal (LiMn2O4) as a chatode material in a battery.i
define this structure in lammps and equilibrate it. In the second
stage I have to simulate the electrochemical processes that occure In
a battery.for example in battery charging with applying a electrical
potential difference, the Li ions migrate from LiMn2O4 structure.
My problem is that :
How can i apply a virtual electrical potential difference on this
crystal as a cathode?
Actully I want to see Li ions migration from this structure .
Are the Fix efield or fix addforce or any other commands effective for
my simulations?
Dear Lammps Users
I have a ionic crystal (LiMn2O4) as a chatode material in a battery.i
define this structure in lammps and equilibrate it. In the second
stage I have to simulate the electrochemical processes that occure In
a battery.for example in battery charging with applying a electrical
potential difference, the Li ions migrate from LiMn2O4 structure.
My problem is that :
How can i apply a virtual electrical potential difference on this
crystal as a cathode?
Actully I want to see Li ions migration from this structure .
Are the Fix efield or fix addforce or any other commands effective for
my simulations?
you should study the literature to see, if there are existing studies
that have done similar things and follow that examples.
it has been a while since i have talked to people studying
electrochemical systems like yours, but my impression was that the
process as a whole is happening on time and size scales far beyond the
reach of classical MD (discounting the issue of how you would model
the electrochemical reactions which could blow up the computational
cost by additional order(s) of magnitude). typically MD would be used
to gain atomic level insight into individual steps and provide
parameters for models like KMC that would then be used to study the
chemical reaction and transport related parts of the process.
again, the best place to look for insight are text books and the
published literature. you also need to discuss with your adviser. this
is not so much a question of how to technically realize this, but
rather of planning a research project and following a viable strategy.
axel.