Khaled Badawy

5 Questions 19 Answers 0 Followers

Questions related from Khaled Badawy

How to calculate Curie Temperature for a DFT Groundstate with domain magnetization?

I have a structure at the ground-state exhibiting different random regions of FM and AFM arrangements, how to calculate the curie temperature knowing that calculating 'J' is not applicable?

30 October 2023 520 3 View

Can Nitrogen in graphene form covalent bonds through one of its lone pairs ?

Using DFT, I have a graphene system with Nitrogen doping. It is well known that the nitrogen covalent bonds with 3 sp2 hybridized carbon atoms. When placing this system on top of an Silica which...

30 January 2023 6,146 3 View

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 9,729 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 2,479 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 7,319 3 View