Molecular dynamics study on local structure of amorphous and liquid Al2O3 |
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| Authors: | Nguyen Thu Nhan Pham Khac Hung Do Minh Nghiep Tran Quoc Thang Hyoung Seop Kim |
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| Affiliation: | (1) Institute of Engineering Physics, Hanoi University of Technology, 1 Dai Co Viet, Hanoi, Vietnam;(2) Materials Science Center, Hanoi University of Technology, 1 Dai Co Viet, Hanoi, Vietnam;(3) Department of Metallurgical Engineering, Chungnam National University, 220, Gung-dong, Yuseong-gu, 305-764 Daejeon, Korea |
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| Abstract: | Microscopic features of liquid and amorphous alumina (Al2O3) were simulated by molecular dynamics calculations. The simulations were performed in an orthorhombic cell with 3000 particles using the Born-Mayer potential at temperatures of 0, 2500, 2700, and 3000 K under constant pressure. It was found that a large cluster of pores contained several thousand spherical pores, which were formed with radii larger than 0.73 Å. The observed variations of Al2O3 structures with atomic arrangements of AlOx (x=3, 4, 5, and 6) are discussed. |
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| Keywords: | molecular dynamics local structure pore cluster amorphous and liquid alumina computer simulation |
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