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Structure of Liquid Aluminum Oxide:A Molecular Dynamics Study
WU Yanning, WANG Liping, ZHU Yiqiang, HUANG Yinsheng, WANG Daimu
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2011, 28 (2):
289-294.
With molecular dynamics study,we investigate microstructure of liquid Al2O3 at 2663 K and 2223 K.The first and second nearest-neighbor distances are in good agreement with results of Ansell et al.Analysis on coordination numbers and angle-distribution functions show that the microstructure of liquid aluminum oxide mostly consists of three-fold coordination of oxygen,four-fold and five-fold coordination of aluminum.Evidence of liquid-liquid phase transition due to separation of high and low coordinate species is not found.
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