Molecular dynamics study of interstitial-solute interactions in irradiated alloys. II. Configurations and binding energies of interstitial-solute complexes in Al-Be, Al-Ca, Al-K, Al-Li and Al-Mg alloys

Abstract

For pt.I see ibid., vol.10, p.2359 (1980). The stable configurations and binding energies of interstitial-solute complexes in Al-Be, Al-Ca, Al-K, Al-Li and Al-Mg alloys were calculated using the molecular dynamics technique in conjunction with interatomic potentials derived from first principles. The most stable complexes in these alloys do not have the same symmetry. In Al-Be and Al-Li alloys, the solutes are close to the octahedral sites, but displaced in the (100) and (111) directions respectively; the resulting complexes have binding energies of 0.89 and 1.75 eV. The type b first-neighbor complexes are the most stable in Al-Ca and Al-K, with respective binding energies of 0.65 and 0.62 eV. In Al-Mg, interstitial-solute interactions are insignificant.