Molecular Dynamics Simulation of Sputtering of Monocrystalline Silicon: Optimization of Thermostating Parameters

Molecular dynamics (MD) simulations of the process of sputtering single-crystal silicon with incident argon ions (E = 200–1000 eV) are carried out. A three-stage dependence of the sputtering yield on the ion energy is established with characteristic regions at 200–400, 500–700, and 800–1000 eV. The results obtained using NVE and NVT relaxation of the implantation area are compared, revealing a significant influence of the choice of thermodynamic conditions on the absolute values of the sputtering yield. Analysis of structural changes shows that the average depth of the damaged layer (~5 nm) depends weakly on the type of ensemble; however, NVE modeling leads to a more uniform distribution of defects.