First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV
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© 1991 American Physical Society (APS). This is the accepted version of the following article: Keinonen, J. & Kuronen, A. & Tikkanen, P. & Börner, H. G. & Jolie, J. & Ulbig, S. & Kessler, E. G. & Nieminen, Risto M. & Puska, M. J. & Seitsonen, A. P. 1991. First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV. Physical Review Letters. Volume 67, Issue 26. 3692-3695. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.67.3692, which has been published in final form at http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.67.3692.
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School of Science |
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
1991
Major/Subject
Mcode
Degree programme
Language
en
Pages
3692-3695
Series
Physical Review Letters, Volume 67, Issue 26
Abstract
Theoretical interatomic potentials for KCl and NaCl are tested at energies 5–350 eV against experimental data from intrinsic collision cascades. The collisional scattering of Cl with Cl, K, and Na atoms was observed from Doppler-shifted γ rays depopulating an excited state in recoiling Cl36 produced through the thermal neutron capture Cl35(n,γ)36Cl. The collisional scattering was simulated with molecular dynamics. Interatomic potentials from the present Iab initioP atomic cluster calculations are proposed for the Cl-Cl, Cl-K, and Cl-Na interactions in KCl and NaCl.Description
Keywords
KCl, NaCl, interatomic potentials
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Citation
Keinonen, J. & Kuronen, A. & Tikkanen, P. & Börner, H. G. & Jolie, J. & Ulbig, S. & Kessler, E. G. & Nieminen, Risto M. & Puska, M. J. & Seitsonen, A. P. 1991. First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV. Physical Review Letters. Volume 67, Issue 26. 3692-3695. ISSN 0031-9007 (printed). DOI: 10.1103/physrevlett.67.3692.