Using temperature-accelerated dynamics, an examination was made of the kinetic behavior of interstitial clusters in both pure and Al-doped MgO. It was found that penta-interstitials in pure MgO could form at least 3 different structures; each having unique kinetic properties. Moreover, interstitials and interstitial clusters interacted strongly with Al cluster impurities, binding strongly to them and becoming essentially immobile.

Accelerated Molecular Dynamics Simulations of Interstitial Clusters in Pure and Al-Doped MgO. B.P.Uberuaga, R.Smith, A.R.Cleave, R.W.Grimes, A.F.Voter, K.E.Sickafus: Nuclear Instruments and Methods in Physics Research Section B, 2006, 250[1-2], 12-6