자유표면을 가진 이원계의 상전이에 대한 분자동역학 연구

한혜원; 장현구; H.W. Han; H.K. Chang

Korean Journal of Materials Research, Vol.10, No.8, 581-588, August, 2000

Export Citation

자유표면을 가진 이원계의 상전이에 대한 분자동역학 연구

A Molecular Dynamics Study in a Binary System with Free Surface

한혜원, 장현구

성균관대학교 재료공학과

H.W. Han, and H.K. Chang

Dept. of Materials Science and Engineering, Sungkyunkwan University, Suwon 440-746, Korea

초록

Free surface를 가진 레나트-존스 이원계의 가열, 냉각에 따른 상전이를 molecular dynamics simulation을 이용하여 연구하였다. 용매-용질우너자간의 size misfit과 용질우너자의 농도변화에 따른 상전이 거동을 살펴본 결과 size misfit과 용질원자의 농도가 증가함에 따라 가열시 용융시 낮은 온도에서 쉽게 발생하였고, 냉각시 임계냉각속도가 감소하여 결정화는 어려워졌다.

Phase transition of the Lennard-Jonesian binary system with a free surface was studied by employing molecular dynamics simulation. The main focus of this study was to investigate the effect of size misfit and solute concentration on phase transition during heating and quenching. For a binary system with a free surface, the melting point and the critical quenching rate decrease as size misfit and solute concentration increase.

Keywords:molecular dynamics simulation;size misfit;solute concentration;critical quenching rate

[References]

Wever TA, Stillinger FH, Physical Review B, 32(8), 5402 (1985)
Boundreaux DS, Gregor JM, J. Appl. Phys., 48(1), 152 (1977)
Hoheisel C, Kohler F, Fluid Phase Equilibria, 16, 13 (1984)
Nakanishi K, Toukubo K, J. Chem. Phys., 70(12), 5848 (1979)
Watanabe MS, Tsumuraya K, J. Chem. Phys., 87(8), 4891 (1987)
Lee JK, Cheong B, Kim WM, Kim SC, Ma E, et al.,(ed.) Chemistry and physics of Nanostructures and Related Non-equilibrium Materials/ TMS, pp.105, 1997 (1997)
Andersen HC, J. Chem. Phys., 72, 2384 (1980)
Parrinello M, Rahman A, Phys. Rev. Lett., 45, 1196 (1980)
Chang HK, Kim SG, Cheong B, Kim WM, Chung M, Lee TS, Lee JK, Metals. Materials, 4(6), 1153 (1998)
장현구, 이종길, 김순광, 한국재료학회지, 8(8), 678 (1988)
Verlet L, Phys. Rev., 159, 98 (1967)
Wendt HR, Abraham FF, Phys. Rev. Lett., 41, 1244 (1978)
La SK, Lin MS, J. Non-Crystalline Solids, 117-118, 907 (1990)
Haymet ADJ, Chem. Phys. Lett., 107, 77 (1984)
Surface induced melting of solids, Van der Veen JF, Phase Transitions in Surface Films 2/ Plenum Press, pp.289, 1991 (1991)
Barrat JL, Baus M, Hansen JP, J. Phys. C:Solid State Phys., 20, 1413 (1987)
Yonezawa F, Solid State Physics, 45, 179 (1991)
Liou SH, Chien CL, Phys. Rev. B, 35(5), 2443 (1987)

[1] Wever TA, Stillinger FH, Physical Review B, 32(8), 5402 (1985)

[2] Boundreaux DS, Gregor JM, J. Appl. Phys., 48(1), 152 (1977)

[3] Hoheisel C, Kohler F, Fluid Phase Equilibria, 16, 13 (1984)

[4] Nakanishi K, Toukubo K, J. Chem. Phys., 70(12), 5848 (1979)

[5] Watanabe MS, Tsumuraya K, J. Chem. Phys., 87(8), 4891 (1987)

[6] Lee JK, Cheong B, Kim WM, Kim SC, Ma E, et al.,(ed.) Chemistry and physics of Nanostructures and Related Non-equilibrium Materials/ TMS, pp.105, 1997 (1997)

[7] Andersen HC, J. Chem. Phys., 72, 2384 (1980)

[8] Parrinello M, Rahman A, Phys. Rev. Lett., 45, 1196 (1980)

[9] Chang HK, Kim SG, Cheong B, Kim WM, Chung M, Lee TS, Lee JK, Metals. Materials, 4(6), 1153 (1998)

[10] 장현구, 이종길, 김순광, 한국재료학회지, 8(8), 678 (1988)

[11] Verlet L, Phys. Rev., 159, 98 (1967)

[12] Wendt HR, Abraham FF, Phys. Rev. Lett., 41, 1244 (1978)

[13] La SK, Lin MS, J. Non-Crystalline Solids, 117-118, 907 (1990)

[14] Haymet ADJ, Chem. Phys. Lett., 107, 77 (1984)

[15] Surface induced melting of solids, Van der Veen JF, Phase Transitions in Surface Films 2/ Plenum Press, pp.289, 1991 (1991)

[16] Barrat JL, Baus M, Hansen JP, J. Phys. C:Solid State Phys., 20, 1413 (1987)

[17] Yonezawa F, Solid State Physics, 45, 179 (1991)

[18] Liou SH, Chien CL, Phys. Rev. B, 35(5), 2443 (1987)