LAMMPS-HEA-tensile-script

Effect of alloying element content, temperature, and strain rate on the mechanical behavior of NbTiZrMoV high entropy alloy: A molecular dynamics study

doi: https://doi.org/10.1016/j.mtcomm.2024.110071

Operating systems: Windows 11, version 23H2

Versions of software: LAMMPS 64-bit 2Aug2023-MSMPI

Any required non-standard hardware: No

Instructions to install: https://docs.lammps.org/Install_windows.html

Instructions to run on data: mpiexec -np xx lmp -in input.lmp (xx is the number of processors to use)

Expected output: "stress-curve-xx.txt" for stress data; "dump.xx" for atomic configurations

Expected run time: several hours to several days depends on the number of processors

How to run the software on your data:

• Structure: High entropy alloy structure can be created using LAMMPS script or atomsk command.
• Simulation:
  
  • "NbTiZrMoV.lmp" is the structure model created LAMMPS script or atomsk.
  • "library.meam", "NbTiZrMoV.meam" are the interatomic potential files.
  • "input.lmp" is the file to define the simulation script