Molecular Dynamics Study of Interstitial-Solute Interactions in Irradiated Al-Based Alloys

摘要

The stable configurations and binding energies of interstitial and di-interstitial-solute complexes in Al-Be, Al-Ca, Al-K, Al-Li, Al-Mg and Al-Zn alloys were calculated using the molecular dynamics technique in conjunction with interatomic potentials derived entirely from theoretical considerations and not fitted to any experimental data. All the results reported in this work are thus of first-principles nature. (Atomindex citation 13:690213)