Simulation of defect formation, amorphization and cluster formation processes in nc-TiN/a-Si3N4 nanocomposite under Xe irradiation

V. V. Uglov, I. V. Safronov, G. E. Remnev, I. A. Saladukhin, N. T. Kvasov, N. N. Dorozhkin, V. I. Shymanski

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2 Citations (Scopus)


The research of defect formation and clusterization processes by means of a molecular dynamics method both in nc-TiN nanocrystals and amorphous a-Si3N4 matrix, as the constituents of nc-TiN/a-Si3N4 nanocomposite, under exposure to Xe implantation was the aim of the present study. Dependences of the clustered Xe atoms fraction on their concentration and temperature of post-irradiation annealing were analyzed. At defect formation process in nc-TiN nanocrystals, there is a size effect consisting in intensification of the radiation point defects formation with the reduction of nc-TiN nanocrystals size and concurrent predominant formation of the dangling Si- and N-bonds in a-Si3N4 matrix. Accumulation of these defects at the irradiation leads to amorphization of nc-TiN nanocrystals with the size less than 8 nm and to formation of the nanopores in a-Si3N4 matrix. The important role of the radiation defects subsystem in transport processes of implanted Xe both in TiN close-packed lattice as well as in a-Si3N4 amorphous matrix is shown. There is a much higher extent of intensity of xenon atoms clusterization processes in the amorphous matrix. The results of the simulation are compared to existing experimental data.

Original languageEnglish
Pages (from-to)143-156
Number of pages14
JournalComputational Materials Science
Publication statusPublished - 15 Feb 2018


  • Amorphization
  • Clusterization
  • Defects formation
  • Molecular dynamics method
  • nc-TiN/a-SiN nanocomposite
  • Xe irradiation

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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