V. Konoplev et al., BULK ATOMIC RELOCATION IN LOW-ENERGY COLLISION CASCADES IN SILICON - MOLECULAR-DYNAMICS VERSUS MONTE-CARLO SIMULATIONS, Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 90(1-4), 1994, pp. 363-368
We investigate the atomic mixing produced in the bulk of a zero-temper
ature silicon target by internally-starting low-energy (100 eV) self-r
ecoils. Molecular Dynamics (MD) and Monte Carlo (MC) simulations are a
pplied. The many-body Tersoff potential connected smoothly with the pa
irlike Ziegler-Biersack potential is used in the MD simulation. The co
llisional model of the MC code is based on the Ziegler-Biersack potent
ial and includes a calculation of the mean free-flight path and the ra
ndom impact parameter by using the energy-dependent total cross-sectio
n for elastic collisions. For a quantitative description of the proces
s of ion-induced atomic mixing we calculate the depth dependence of th
e number of displaced atoms, and the first and second moments of the r
elocation cross-section. We analyse the discrepancies between the two
computer simulations, and suggest an adjustment of the pertinent param
eters in the MC model.