GitHub repository: msehabibur/reaxFF-LAMMPS-Script-for-Tensile-Test-Upon-Oxidation
Description: This reaxFF LAMMPS script can be used to simulate the oxidation of nanomaterials, followed by cooling and thermal equilibration. Finally, tensile tests are carried out to determine how oxidation affects 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 in the same directory while running simulations. For more insights, please take a look at the following paper: "High temperature oxidation of monolayer MoS2 and its effect on mechanical properties: A ReaxFF molecular dynamics study." https://www.sciencedirect.com/science/article/pii/S246802302100448X Also, any unanswered questions can be directed to rahma103@purdue.edu