CaAl 2 Si 2 O 8 를 입계상으로 가지는 Al 2 O 3 계면의 분자동력학 시뮬레이션

신순기; Soon-Gi Shin

Korean Journal of Materials Research, Vol.16, No.2, 92-98, February, 2006

DOI10.3740/MRSK.2006.16.2.092 Export Citation

CaAl 2 Si 2 O 8 를 입계상으로 가지는 Al 2 O 3 계면의 분자동력학 시뮬레이션

Molecular Dynamics Simulation of Al 2 O 3 Grain Boundaries with CaAl 2 Si 2 O 8 as Interface Phase

신순기 ^†

삼척대학교 신소재공학과

Soon-Gi Shin^†

Department of Advanced Materials Engineering, Samcheok National University, San 253 Gyo-dong Samcheok-si, Gangwon-do 245-711, Korea

E-mail:

Molecular dynamics simulations were performed to study interface structures between an Al 2 O 3 crystalline phase and a interface phase of CaAl 2 Si 2 O 8 . We calculated atomic structures and excess interface energies in systems with different thicknesses of the interface film. It was found that excess interface energies at first readily decreased with increasing film thickness, but increased for larger thicknesses of more than 2 nm. The excess energies of Al 2 O 3 /CaAl 2 Si 2 O 8 interfaces exhibit a minimum at a thickness around 1 nm. In this range of film thicknesses, the atoms in the interface film show a short-range ordered structure and slow diffusion rather than the random structure and rapid diffusion expected to an observation of an equilibrium thickness for interface films in ceramics.

Keywords:molecular dynamics;Al 2 O 3;CaAl 2 Si 2 O 8;interface energy;film thickness

[References]

Grimmer H, Bonnet R, Lartigue S, Priester L, Philos. Mag., 61, 493 (1990)
Matsubara H, Ceramics Japan, 30, 385 (1995)
Kenway PR, J. Am. Ceram. Soc., 77, 349 (1994)
Mo SD, Ching WY, J. Am. Ceram. Soc., 79, 627 (1996)
Clarke DR, J. Am. Ceram. Soc., 70, 15 (1987)
Tanake I, Kleebe HJ, Cinibulk MK, Bruley J, Clarke DR, Ruhle M, J. Am. Ceram. Soc., 77, 911 (1994)
Kleebe HJ, J. Ceram. Soc. Jpn, 105, 453 (1997)
Suzuki H, Matsubara H, Kishino J, Kondoh T, J. Ceram. Soc. Jpn, 105, 1215 (1998)
Suzuki H, Matsubara H, J. Ceram. Soc. Jpn, 107, 727 (1999)
Blonski S, Garoofalini SH, J. Am. Ceram. Soc., 80, 1907 (1997)
Flaitz PL, Paek JA, J. Am.Ceram. Soc., 70, 449 (1987)
Mallamaci MP, Barry Carter C, Acta Mater., 46, 2895 (1998)
Matsui M, Phys. Chem. Minerals, 23, 345 (1996)
Weast RC, Astle MJ, Beyer WH, CRC Handbook of chemistry and physics, 69th ed., CRC Press, Inc., Florida, (1998), B-79 (1998)
Nikolopoulos P, J. Mater. Sci., 10, 3993 (1985)
Chen LQ, Kalonji G, Philos. Mag. A, 60, 525 (1989)

[Related Articles]

[1] Grimmer H, Bonnet R, Lartigue S, Priester L, Philos. Mag., 61, 493 (1990)

[2] Matsubara H, Ceramics Japan, 30, 385 (1995)

[3] Kenway PR, J. Am. Ceram. Soc., 77, 349 (1994)

[4] Mo SD, Ching WY, J. Am. Ceram. Soc., 79, 627 (1996)

[5] Clarke DR, J. Am. Ceram. Soc., 70, 15 (1987)

[6] Tanake I, Kleebe HJ, Cinibulk MK, Bruley J, Clarke DR, Ruhle M, J. Am. Ceram. Soc., 77, 911 (1994)

[7] Kleebe HJ, J. Ceram. Soc. Jpn, 105, 453 (1997)

[8] Suzuki H, Matsubara H, Kishino J, Kondoh T, J. Ceram. Soc. Jpn, 105, 1215 (1998)

[9] Suzuki H, Matsubara H, J. Ceram. Soc. Jpn, 107, 727 (1999)

[10] Blonski S, Garoofalini SH, J. Am. Ceram. Soc., 80, 1907 (1997)

[11] Flaitz PL, Paek JA, J. Am.Ceram. Soc., 70, 449 (1987)

[12] Mallamaci MP, Barry Carter C, Acta Mater., 46, 2895 (1998)

[13] Matsui M, Phys. Chem. Minerals, 23, 345 (1996)

[14] Weast RC, Astle MJ, Beyer WH, CRC Handbook of chemistry and physics, 69th ed., CRC Press, Inc., Florida, (1998), B-79 (1998)

[15] Nikolopoulos P, J. Mater. Sci., 10, 3993 (1985)

[16] Chen LQ, Kalonji G, Philos. Mag. A, 60, 525 (1989)