Sankhasubhra Mukhopadhyay

5 Questions 5 Answers 0 Followers

Questions related from Sankhasubhra Mukhopadhyay

Regarding Ratcheting in MD simulation, While doing ratcheting simulation and plot stress vs time initial a jump is observed , why?

While doing ratcheting simulation and plot stress vs time initial a jump is observed while almost from 3rd cycle it looks ok . Can anyone explain why R=0.4 and sigma max =0.8 sigma UTS

14 December 2024 5,780 2 View

Regarding surface energy and thermal expansion coefficient using lammps?

Can anyone give me lammps code to calculate surface energy and thermal expansion coefficient any help is highly appreciated

01 August 2024 5,559 0 View

Regarding Virtual XRD pattern using LAMMPS ?

Sir, I am comparing virtual XRD pattern generated from Lammps with XRD pattern coming out from DFT (Materials Project). Distortion in atomic coordinates, i.e. distortion in 2theta value for...

22 May 2024 6,742 0 View

How to perform MD simulation to calculate point defect concentration with temerature?

any reference for code is very beneficial to me. also how to relate this with diffusion in lammps

15 May 2024 530 4 View

For EAM potential development in many places use ab-initio MD in DFT for generation of forces and final atomic coordinates. Why through ab-initio MD ?

Why ab-initio MD and at what temperature I have to take for potential generation?