Khaled Badawy

3 Questions 11 Answers 0 Followers

Questions related from Khaled Badawy

What is the proper way to fit DFT data to a MD potential ?

I have some DFT data for the variation of binding energy with interlayer distance between two 2D layers. I would like to fit these values to an LJ potential to describe the interaction. I first...

08 October 2021 9,718 4 View

Represent Heat Flux In terms of Energy and Stress ?

The Green-Kubo relation for finding thermal conductivity in Molecular Dynamics contains an expression that represents the integration of the heat current auto-correlation function and in LAMMPS...

11 February 2020 2,460 1 View

Can I use LAMMPS to generate MSD Vs time graph to find the diffusion coefficient of a metal into another ? or it is only self diffusion coefficient ?

I want to find the Diffusion coefficient of one metal into another, i realize it is is the slope of msd vs time graph but is that coefficient is the self diffusion coefficient or Diffusion...

25 June 2019 7,298 3 View