I am wondering that the compute heat/flux command can only be used to compute the conductivity of a single component system? I have found there were two kinds of formulas of the heat flux J:one is used in LAMMPS and the other is used for a 2-component system in some papers(e.g. S.Sarkar,et.al.J.Appl.Phys,102,074302(2007)).They are quite different. Do you have any plan to introduce the conductivity-compute command of multi components into LAMMPS? Or can i modify the compute heat/flux command to compute the conductivity of 2-component system?
Do you have any plan to introduce the conductivity-compute command of multi components into LAMMPS? Or can i modify the >compute heat/flux command to compute the conductivity of 2-component system?
I have no plans to do this. If you do it and the authors of the
current compute heat/flux
(Reese, Jon, etc) agree it is valid, we'll be happy to add it to the code.
The heat flux command actually calculates energy flux not a heat flux.
For one component system, as I understand it's the same.
For multicomponent system it's not trivial question how to calculate
enthalpy part. Usually people use energy current in the G-K
Did you obtain difference between G-K and non-equilibrium result?
PS: It's not a big deal to add enthalpy part, but you should know how
to calculate it
As a general question, how does one define enthalpy in terms of atomic
coordinates and momenta? Also, is voluminal enthalpy change important
in lattices? I can see intuitively why it may be significant in
fluids/gas mixture simulations but I'm not so sure about the case for