Thermal effects in 10keV Si PKA cascades in 3C–SiC

Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation

“…With the above procedures, the average number of vacancies is determined to be 120, in agreement with the results of Farrell et al (~120). 20 With the searching radius for clustering set to be the second nearest neighbor (2NN≈3.08Å), the clustering fraction for vacancy is calculated to be 44.7%, which is higher than that in the case of 100K and 500K in Ref. 20 by 30%, probably due to a smaller searching radius (2.2 Å) used in their work.…”

“…20 With the searching radius for clustering set to be the second nearest neighbor (2NN≈3.08Å), the clustering fraction for vacancy is calculated to be 44.7%, which is higher than that in the case of 100K and 500K in Ref. 20 by 30%, probably due to a smaller searching radius (2.2 Å) used in their work. Defect configurations and distributions obtained in the MD displacement cascade simulations were used as inputs for the subsequent OKMC simulations.…”

“…The inter-atomic interactions were described by a hybrid Tersoff/ZBL potential. 20,39 10keV PKAs were introduced on the top-center of the simulation cell in the [4 11 95 _ ] direction to avoid channeling. 20,40 After the slowing-down of PKAs within 0.2ps and a 1.8ps short-term annealing, the system was equilibrated for 10ps, as described by Farrell et al 20 Defects were identified using the Wigner-Seitz cell method, where the occupancies of atoms from output geometry in the Wigner-Seitz cells of reference lattices, are sorted.…”

“…20,39 10keV PKAs were introduced on the top-center of the simulation cell in the [4 11 95 _ ] direction to avoid channeling. 20,40 After the slowing-down of PKAs within 0.2ps and a 1.8ps short-term annealing, the system was equilibrated for 10ps, as described by Farrell et al 20 Defects were identified using the Wigner-Seitz cell method, where the occupancies of atoms from output geometry in the Wigner-Seitz cells of reference lattices, are sorted. 20 Lattice sites with zero occupancy are identified as vacancies, cells with occupancy larger than 1 are recognized as interstitial sites, and sites with occupancy equal to 1 but occupied by wrong atoms are considered as antisite defects.…”

Modeling Microstructure and Irradiation Effects

“…A brief review of the main results obtained in these alloys can be found in Reference 94. MD investigations of the primary damage formation have also been pursued in other elements such as Ni, [74,[95][96][97][98][99] Cu, [95,96,[100][101][102][103][104][105] Zr, [105][106][107][108] and Zr alloys; [109][110][111] W [112][113][114] and WC; [115] Va, [116] Si, [117,118] and SiC; [119][120][121][122][123][124][125] Pu, [126][127][128] UO 2 , [129][130][131] and other oxides; [132,133] ordered alloys; [96,100,[134][135][136]…”