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 …
☆14Jul 29, 2022Updated 4 years ago
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