Simulation of Single Particle Displacement Damage in Si₁₋ ₓ Ge ₓ Alloys—Interaction of Primary Particles With the Material and Generation of the Damage Structure

Primary simulations of neutron interactions are performed on Si1− x Ge x alloys with a Monte Carlo (MC) code using the binary collision approximation (BCA). Then, a statistical study of the collision cascades development in Si0.8Ge0.2, Si0.7Ge0.3, and Si0.5Ge0.5 is carried out using molecular dynamics (MD), starting from both Si and Ge primary knock-on atoms (PKAs) of 1, 5, and 10 keV. The well-known Stillinger–Weber (SW) MD potential, which can be used to study Si, Ge, and Si1− x Ge x , is coupled to the Ziegler–Biersack–Littmark (ZBL) universal potential to better describe the collisions between atoms. To account for the stopping power of the electrons, the two-temperature model (TTM) is combined with MD. Similar studies are performed on pure Si and pure Ge in order to be able to compare our Si–Ge alloys damaged structures with reference materials. Moreover, data obtained by TTM-MD on Si, Ge, and Si1− x Ge x are compared with collision cascades statistical data from MC codes.