Abstract
Abstract Two different theoretical techniques, ab initio Hartree-Fock cluster calculations, and that of atom-atom potentials, as implemented in the CASCADE code, are employed for simulating on-site and saddle-point positions of primary Frenkel defects (H centres) in NaCl and KCl crystals. In both types of calculations H centres are found to be oriented along , which agrees with experimental data for NaCl but contradicts that for KCl. Reasons for the latter result are discussed. The activation energy for H-centre migration obtained by both methods agrees with experiment. The conformation of the saddle point is analysed.
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.
