Thermal Expansion Calculation with LAMMPS

Here, I provide an example of autamated thermal expansion calculations of periodic boundary condition fcc Palladium (Pd) using LAMMPS.

Zhou et. al. EAM potential for PdH is used. Using LAMMPS, NPT method (constant number of particles, pressure, and temperature) will be performed.

I am using Python as scripting language to prepare for the automation of NPT calculations at different temperatures.

Dependencies

• Python
• LAMMPS

Execute

To run, please execute this command:

python run.py

Result

The thermal expansion plot for Pd. The melting point of Pd is around 1300K. It should be noted that the region between 1000K and 1500K should be sampled more.