Accelerated molecular dynamics simulations of interstitial clusters in pure and Al-doped MgO

Using temperature accelerated dynamics, we examine the kinetic behavior of interstitial clusters in both pure and Al-doped MgO. We find that penta-interstitials in pure MgO can form at least three different structures, each with unique kinetic properties. Furthermore, interstitials and interstitial clusters interact strongly with Al cluster impurities, binding strongly to them and becoming essentially immobile.