On the use of SRIM for calculating vacancy production: Quick calculation and full-cascade options

• Published in: Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms Beam interactions with materials and atoms, 2021-09, Vol.503 (C), p.11-29
• Main Authors: Agarwal, S., Lin, Y., Li, C., Stoller, R.E., Zinkle, S.J.
• Format: Article
• Language: English
• Subjects: Binary collision approximation; Defect production; Displacements per atom (dpa); Ion irradiation; Modified Kinchin Pease model; Z2 oscillations; ZBL stopping powers
• ISSN: 0168-583X; 1872-9584
• DOI: 10.1016/j.nimb.2021.06.018

The vacancy production behavior for a broad range of incident ion-target combinations were examined by using both the full cascade (F-C) and quick calculation of damage (Q-C) options of Stopping and Range of Ions in Matter (SRIM-2013) code. Vacancy production for each option was evaluated using both the convenient vacancy text file in SRIM, and by manual manipulation of the energy transfer, ionization, and phonon text file data to calculate the depth-dependent damage energy for the Norgett-Robinson-Torrens (NRT) defect production model. The F-C vacancy text file method was observed to overpredict vacancy production by a factor of ~1.1 to 4 times when compared to values calculated using the F-C damage energy method or either of the SRIM Q-C methods. Based on our extensive data set obtained for 142 unique bombarding ion-target combinations, we show that the SRIM F-C vacancy text file method should not be used for vacancy production calculations. This error appears to be due to mischaracterization within the SRIM F-C option of some near-threshold replacement events as vacancies instead of replacements. Use of the latest SRIM stopping powers in the SRIM F-C approach provides a better calculation of electronic and nuclear stopping compared to the Lindhard stopping power analytical approximation used to calculate the damage energy of recoil atoms in the SRIM Q-C option, and therefore SRIM F-C approach is deemed to provide the best accuracy for vacancy production (within the binary collision approximation) as long as the damage energy method is used. Alternately, the SRIM Q-C option using either the vacancy.txt or damage energy method provides relatively fast calculation speeds with moderate quantitative differences from the F-C damage energy results (~0 to ~ 30% for the investigated ion-target cases).