Need Information

Questions:

a) How to make a supercell and distribute all the 5 elements in it with LAMMPS or any other software?

b) How to find minimum energy configuration of this supercell in a specific temperature? (With LAMMPS).

c) Is that possible to find that this supercell is bcc or FCC in a specific temperature? (With LAMMPS).

d) How to find the tensile properties of this supercell with LAMMPS?

Sincerely yours.

J. Sakhaleta

Στις Κυριακή, 30 Ιουνίου 2019, ο χρήστης Majid Vaghari <sakhaleta@…24…> έγραψε:

Questions:

a) How to make a supercell and distribute all the 5 elements in it with LAMMPS or any other software?

If you have the unit cell structure in a lammps data file you can create a supercell using the replicate command

b) How to find minimum energy configuration of this supercell in a specific temperature? (With LAMMPS).

The simplest and naive way is to carry out an energy minimisation using the minimize and the min_style commands

c) Is that possible to find that this supercell is bcc or FCC in a specific temperature? (With LAMMPS).

There are compute commands such as the Auckland and the hexorder that calculate order parameters. Based on these values you can determine if the supercell is bcc or fcc

d) How to find the tensile properties of this supercell with LAMMPS?

Have a look at the examples directory where scripts to determine the mechanical properties at zero and finite temperatures are given. Also at https://lammps.sandia.gov/doc/Howto_elastic.html

Hope it helps
Evangelos voyiatzis

Thank you for the information.

Στις Κυριακή, 30 Ιουνίου 2019, ο χρήστης Majid Vaghari <sakhaleta@…24…> έγραψε:

Questions:

a) How to make a supercell and distribute all the 5 elements in it with LAMMPS or any other software?

If you have the unit cell structure in a lammps data file you can create a supercell using the replicate command

b) How to find minimum energy configuration of this supercell in a specific temperature? (With LAMMPS).

The simplest and naive way is to carry out an energy minimisation using the minimize and the min_style commands

minimization operates while ignoring the kinetic energy, i.e. will always lead to 0K configurations. there is no such thing as a single minimum energy configuration at finite temperature, but an ensemble of equivalent configurations with the same total energy, which may have a different balance of kinetic and potential energy as well.

axel.