Molecular dynamics simulations of displacement damage in SiGe alloys induced by single and binary primary knock-on atoms under different temperatures

Abstract

The defect evolution of primary radiation damage in SiGe alloys induced by single (Si or Ge) and binary (Si and Ge) primary knock-on atoms (PKAs) under different temperatures was investigated and evaluated by molecular dynamics simulations. The interatomic potential function was established by combining Stillinger−Weber potential with Ziegler–Biersack–Littmark potential, and it was validated by the lattice parameter, melting point, and thermal conductivity. The spatiotemporal distributions of point defects (Frenkel defects and antisites) and the lattice temperature showed a distinct difference to the kinetic energy (1 keV and 10 keV), PKA type (Si and/or Ge), and temperature of the SiGe alloy (100, 300, and 500 K). The radiation tolerance of the SiGe alloy to specific radiation environments was deduced based on the simulation results of displacement damage in this work.