Dear LAMMPS users,
Instead of using the stress fluctuation, stress-strain fluctuation or strain fluctuation method, is there any way to calculate the elastic constant at finite temperature? Since I am interested in polymer-like material, the direct method (the example script given in src folder from LAMMPS distribution) might not be suitable for this anisotropy system. There is a thread two years ago asking the same question (http://lammps.sandia.gov/threads/msg29160.html). As Dr. Thompson pointed out at the end of the thread, they planed to implement the calculation in LAMMPS. Has it been done yet? I assume the new hybrid method might be the solution for polymer system. Thanks a lot for your help.
Cheers,
FC
What is in examples/ELASTIC is for zero-temperature.
Elastic constants at finite T is a research problem. Aidan
was referring to a paper that proposed a method to do it.
A student who visited here implemented the idea, but
it did not give satisfactory results. So we have not
released anything in LAMMPS.
Steve
Dear Steve,
Thanks a lot for your prompt response. The author of 2012 Computer Physics Communication had applied the method on SW, Modified EAM and 2nd generation REAX potentials. Even thought this method has been done on different potential, maybe the transferability of the potential still plays a role at finite temperature. I will dig into the details then. Thanks.
Cheers,
FC
Aidan may want to comment further. I don’t recall whether
the paper Aidan was looking at was a 2012 CPC paper or not.
Maybe there is something newer out there.
Steve