Abstract
Molecular dynamics simulations of liquid alumina with various temperatures ranging from 2400 to 4000 K were carried out to investigate dynamical properties. The evolution of structural AlOx units (where x = 3–6) for different times were examined. We have also traced the time evolution of breakage and formation of AlOx units in the cluster of 30 neighbouring AlOx units. The simulation shows that AlO4 units link together to form the clusters and AlO5 units are connected to form the poly-units expanding all over the network structure. Dynamical heterogeneity in liquid alumina is caused by less mobile regions containing clusters of AlO4 units and more mobile regions containing major AlO5 units. The diffusivity of the aluminium atom is realised through the AlOx ↔ AlOx+1 transition. We also found that the dynamical slowdown in liquid alumina is determined by two terms: The first one relates to the frequency of AlOx ↔ AlOx+1 transitions and the second term mainly relates to the spatial arrangement of AlOx ↔ AlOx+1 transitions. The investigation reveals that the anomalously slow dynamics near the melting temperature is mainly caused by the localisation of AlOx ↔ AlOx+1 transitions.
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