Abstract
Determined are the threshold displacement energies (TDEs) for oxygen and silicon atoms in α-quartz silica, using molecular dynamics (MD) simulations of a system of 4068 atoms. Compared are the results with the BKS–ZBL and Pedone potentials, time step of 0.2fs, total simulation time of 1.0ps, and increased PKA energy, in increments of 1.0eV, up to 150eV. Investigated are the effects of the potential cutoffs on the calculated TDE probability-based statistical averages. TDEs with various probabilities are compared to reported experimental values. The TDE probability distributions, as opposed to a single TDE value, would provide a statistically broad assessment of radiation damage in the bulk material.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
