Simulation of Single Particle Displacement Damage in Si1-xGex Alloys- Interaction of Primary Particles With the Material and Generation of the Damage Structure
T Jarrin and A Jay and M Raine and N Mousseau and A Hemeryck and N Richard, IEEE TRANSACTIONS ON NUCLEAR SCIENCE, 67, 1273-1283 (2020).
Primary simulations of neutron interactions are performed on Si1-xGex 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-xGex, 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-xGex are compared with collision cascades statistical data from MC codes.
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