title: Ab initio molecular dynamics simulation of the effects of stacking faults on the radiation response of 3C-SiC.
abstract: In this study, an ab initio molecular dynamics method is employed to investigate how the existence of stacking faults (SFs) influences the response of SiC to low energy irradiation. It reveals that the C and Si atoms around the SFs are generally more difficult to be displaced than those in unfaulted SiC, and the corresponding threshold displacement energies for them are generally larger, indicative of enhanced radiation tolerance caused by the introduction of SFs, which agrees well with the recent experiment. As compared with the unfaulted state, more localized point defects are generated in faulted SiC. Also, the efficiency of damage production for Si recoils is generally higher than that of C recoils. The calculated potential energy increases for defect generation in SiC with intrinsic and extrinsic SFs are found to be higher than those in unfaulted SiC, due to the stronger screen-Coulomb interaction between the PKA and its neighbors. The presented results provide a fundamental insight into the underlying mechanism of displacement events in faulted SiC and will help to advance the understanding of the radiation response of SiC with and without SFs.
authors.affiliation: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China.
authors.forename: M
authors.initials: M
authors.lastname: Jiang
authors.affiliation: Institute of Nuclear Physics and Chemistry, Chinese Academy of Engineering Physics, Mianyang 621900, China.
authors.forename: S M
authors.initials: SM
authors.lastname: Peng
authors.affiliation: Institute of Nuclear Physics and Chemistry, Chinese Academy of Engineering Physics, Mianyang 621900, China.
authors.forename: H B
authors.initials: HB
authors.lastname: Zhang
authors.affiliation: Institute of Nuclear Physics and Chemistry, Chinese Academy of Engineering Physics, Mianyang 621900, China.
authors.forename: C H
authors.initials: CH
authors.lastname: Xu
authors.affiliation: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China.
authors.forename: H Y
authors.initials: HY
authors.lastname: Xiao
authors.affiliation: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China.
authors.forename: F A
authors.initials: FA
authors.lastname: Zhao
authors.affiliation: Department of Physics, Lanzhou City University, Lanzhou 730070, China.
authors.forename: Z J
authors.initials: ZJ
authors.lastname: Liu
authors.affiliation: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China.|Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 610054, China.
authors.forename: X T
authors.initials: XT
authors.lastname: Zu