Monte Carlo simulations of ion channeling in crystals containing dislocations and randomly displaced atoms

Abstract

Monte Carlo (MC) simulations are a powerful tool for the analysis of ion-solid interactions. The MC code McChasy (Monte Carlo CHAnneling SYmulation) allows the evaluation of Rutherford Backscattering Spectrometry spectra in the Channeling mode to quantify implantation damage. The code works on common personal computers and takes into account randomly displaced atoms as well as certain types of extended defects. In this paper, we report recent improvements of the McChasy code, including a unique approach to the calculation of impact parameters between ions and target atoms in three dimensions (along with computing thermal vibrations also in three dimensions). Furthermore, the use of a rotation matrix to provide different orientations of dislocation lines and an updated model of edge dislocations were also implemented in the code. Dislocation parameters are obtained directly from high-resolution Transmission Electron Microscopy micrographs. Two case studies are presented to highlight the importance of these improvements: Ni-implanted Al was analyzed as an example of a crystal mainly containing dislocations; Er-implanted ZnO was studied, revealing the strength of MC analysis for materials containing a mixture of different defect types, namely, randomly displaced atoms and dislocations.