Amorphous and liquid alumina Computer simulation Local structure Molecular dynamics Pore cluster
Issue Date:
2006
Publisher:
Metals and Materials International
Citation:
Volume 12, Issue 2, Page 167-172
Abstract:
Microscopic features of liquid and amorphous alumina (Al2O 3) 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.
