Amorphous and crystalline phases in thermal quench simulations of alumina.
The authors report molecular dynamics simulations of alumina (Al2O3) during crystallization from the melt. Using liquid quench methods, they investigate the effect of cooling rate on the structural evolution of the alpha, kappa, and the bixbyite phases. A critical temperature window is identified, where the time spent in this window is crucial in determining the extent to which the systems approach crystallinity. A strong dependence is observed between the final structure and the quench rate, which is most pronounced for the alpha phase and to lesser extent for the other phases. The results show that the different phases have different tendencies to crystallize that are determined by energetics, complexity of crystal structure, and the number of metastable states.
Rosen
J
J
School of Physics, The University of Sydney, New South Wales 2006, Australia.
Warschkow
O
O
McKenzie
D R
DR
Bilek
M M M
MM