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High-performance Atomistic Simulation of the Deposition of \(\mathbf{TiO}_{\mathbf{2}}{\mathbf{-}}\mathbf{SiO}_{\mathbf{2}}\) Thin Films

  • F. V. Grigoriev,
  • V. B. Sulimov,
  • A. V. Tikhonravov

摘要

Abstract

The model for high-performance molecular dynamics simulation of \(\textrm{TiO}_{2}{-}\textrm{SiO}_{2}\) thin films is proposed. This model allows us to consider both low-energy and high-energy thin film deposition processes. In connection with practical demands, special attention is paid to the properties of the transition regions between the \(\textrm{TiO}_{2}\) and \(\textrm{SiO}_{2}\) layers. It has been established that the concentration of some types of point defects in the transition region is approximately two times higher than in the depth of the layer. The effect of annealing on the concentration of defects is studied. A way to increase the computational efficiency of the modeling procedure is proposed.