First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV

Abstract

Theoretical interatomic potentials for KCl and NaCl are tested at energies 5350 eV against experimental data from intrinsic collision cascades. The collisional scattering of Cl with Cl, K, and Na atoms was observed from Doppler-shifted rays depopulating an excited state in recoiling Cl36 produced through the thermal neutron capture Cl35(n,)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.