I am going to model a silicon tensile test using LAMMPS with the Tersoff potential. However, the resulting Young’s modulus is significantly smaller compared to the actual Young’s modulus of silicon, even though everything seems normal during the MD simulation in LAMMPS. Attached, you can find my input file, the Tersoff potential file, and the paper from which I selected the required coefficients for the Tersoff file. Please let me know if there is anything wrong here.
in.Si.tensile.Si(C) (2.6 KB)
Si.tersoff.Si (430 Bytes)
Tersoff coeficents for Si.pdf (163.2 KB)