MOLECULAR DYNAMICS STUDY OF LOCAL STRUCTURE OF AMORPHOUS AND LIQUID ALUMINA
The microscopic properties of liquid and amorphous alumina have been simulated by Molecular Dynamics method. The simulation was done in an orthorhombic cell with up to 3000 particles, using the Born-Meyer potential. Four different models at temperatures 0; 2500; 2700 and 3000K were prepared under constant pressure. The microstructure is analyzed through pair correlation function, coordination numbers, angle distribution, network structural topology, pore distribution and pores clusters. It is found a large cluster contained several thousand pores with radii bigger than 0.73A. The variation of the AI2O3) structures in terms of atomic arrangements AIOX (x = 3, 4, 5 and 6) will be also discussed.
NGUYEN THU NHAN PHAM KHAC HUNG DO MINH NGHIEP TRAN QUOC THANG
Hanoi University of Technology, 1 Dai Co Viet, Hanoi, Vietnam
国际会议
The Joint Conference of ICCP6 and CCP2003(第6届国际计算伦理会议)
北京
英文
134-137
2004-05-23（万方平台首次上网日期，不代表论文的发表时间）