Surya Bijjala

3 Questions 1 Answers 0 Followers

Questions related from Surya Bijjala

How to calculate melting point from Molecular Dynamics free energy calculations?

Am trying to calculate melting point of Silicon based on free energy methods in LAMMPS, I want some literature/theory for calculation of reference system free energy i.e. Einstein crystal for...

17 January 2020 958 3 View

Why is my calculated specific surface energy is wrong?

I want to calculate specific surface energy of [111] surface of Nickel. Code: units metal dimensions 3 boundary p p p atom_style atomic lattice fcc 3.52 orient x -1 -1 2 orient y 1 -1 0 orient z 1...

04 September 2019 9,861 3 View

Why is my temperature is not reaching to target temperature?

I want to calculate cohesive energy of fcc system at room temperature and 0 pressure. So I used following code for NPT. CODE: units metal velocity all create 100 87287 mom yes rot yes neighbor 2.0...

28 August 2019 5,215 3 View