Mechanisms of amorphization-induced swelling in silicon carbide: the molecular dynamics answer

摘要

We present here the continuation of an investigation of the irradiation-induced swelling of SiC using classical molecular dynamics (CMD) simulations. Heavy ion irradiation has been assumed to affect the material in two successive steps (a) creation of local atomic disorder, modeled by the introduction of extended amorphous areas with various sizes and shapes in a crystalline SiC sample at constant volume (b) induced swelling, determined through relaxation using Molecular Dynamics at constant pressure. This swelling has been computed as a function of the amorphous fraction introduced. Two different definitions of the amorphous fraction were introduced to enable meaningful comparisons of our calculations with experiments and elastic modeling. One definition based on the displacements relative to the ideal lattice positions was used to compare the CMD results with data from experiments combining ion implantations and channeled Rutherford Backscattering analyses. A second definition based on atomic coordination was used to compare the CMD results to those yielded by a simplified elastic model. The results obtained are as follows. On the one hand, comparison of the swelling obtained as a function of the lattice amorphous fraction with the experimental results shows that the melting-quench amorphization simulates the best the irradiation-induced amorphization observed experimentally. This is consistent with the thermal spike phenomenon taking place during ion implantation. On the other hand, disorder analysis at the atomic scale confirms the elastic behavior of the amorphization-induced swelling, in agreement with the comparison with the results of an elastic model. First, no major structural reconstruction occurs during relaxation or annealing. Second, the systems with the most disordered and constrained amorphous area undergo the largest swelling. This means that the disorder and the constraints of the bulk amorphous area are the driving forces for the swelling observed. On the contrary, the nature of the interface does not affect significantly the swelling observed.