parameter of TTM

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1

Dear lammps users’

For Fe(iron) and Stainless steel,

How to calculate the following parameters for TTM,In metal units

  • C_e = electronic specific heat (energy/(electron*temperature) units)
  • rho_e = electronic density (electrons/volume units)
  • kappa_e = electronic thermal conductivity (energy/(timedistancetemperature) units)
  • gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
  • gamma_s = friction coefficient due to electronic stopping (mass/time units)
  • v_0 = electronic stopping critical velocity (velocity units)
    Is there any formulas for calculations?
2

Since those are inputs, that’s not really a LAMMPS Q.

It’s a Q about your model and the materials of interest.
So I suggest you look for a paper where someone
has done similar modeling.

Steve

3

I’m not sure if these properties are all completely from MD simulations. Maybe an ab-initio MD can calculate them. You may refer to the resources related your study :slight_smile: