Temperature‐induced phase transition in simulated amorphous Al2O3

Our previous simulation studies indicated the existence of pressure‐induced phase transition in liquid and amorphous Al2O3. In the current paper, we present the structural transformation of simulated amorphous Al2O3 from an octahedral to a tetrahedral network structure by heating from the high‐density amorphous (hda) model at constant pressure P = 0 GPa. The structure of the models was analyzed through the partial radial distribution functions (PRDFs), coordination number distributions, bond‐angle distributions and interatomic distances. Furthermore, significant differences in structural characteristics of low‐density amorphous (lda) models obtained by heating from the hda one and by cooling from the low‐density melt have been found and are presented. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)