CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2011, Vol. 28 ›› Issue (2): 289-294.

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Structure of Liquid Aluminum Oxide:A Molecular Dynamics Study

WU Yanning, WANG Liping, ZHU Yiqiang, HUANG Yinsheng, WANG Daimu   

  1. School of Physics and Electronic Science, Fuyang Teachers College, Fuyang 236029, China
  • Received:2010-03-12 Revised:2010-09-26 Online:2011-03-25 Published:2011-03-25

Abstract: 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.

Key words: aluminum oxide, liquid structure, molecular dynamics simulation

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