Tensile-Test-of-Ni-Al-FGM-NW

This LAMMPS script can be used for thermal equilibration of functionally graded NW (nanowire) in order to remove residual stress by employing NVE, NPT, and NVT integration. Finally, tensile tests are carried out to determine how different grading profiles, such as linear, parabolic, and elliptical, affect the tensile strength of samples. Note that one might need to keep all the 3 files that are the LAMMPS script, force field, and coordinate files (three different grading profiles) in the same directory while running simulations. For more insights, please take a look at the following paper "Tuning the mechanical properties of functionally graded nickel and aluminium alloy at the nanoscale" https://pubs.rsc.org/en/content/articlelanding/2021/ra/d1ra04571g Also, any unanswered questions can be directed to [email protected]