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Molecular dynamic simulations of bulk melting, surface melting and crystal growth of SiC are carried out. The atomic interactions in SiC are calculated by MEAM and Tersoff potentials separately. The results show that the bulk melting of SiC with MEAM potential exhibits its relations to temperature similar to that with Tersoff potential, while can be indicated by the mean atomic energy, Lindemann index and structure order parameter. The difference between them is the bulk melt point: MEAM is 4250 K, while Tersoff is 4750 K. At the same superheat degree, the velocities of surface melting of SiC separately, with MEAM and Tersoff potentials are in substantial agreement. But at the same absolute temperature, the surface melting of SiC with MEAM potential is faster than that which the Tersoff potential, which is due to the difference in thermodynamic melting point. The Measured value of the thermodynamic melting point of MEAM is 3338 K compared with 3430 K of Tersoff. On the crystal growth side, the crystal growth velocity of SiC with MEAM potential is related to the undercooling. The fastest velocity corresponds to the undercooling of 400 K. However, the crystal of SiC with Tersoff potential cannot grow in the undercooling of 0 K1000 K. Overall, the MEAM potential is better than Tersoff potential in the sense of describing the melting and solidification of carborundum.
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Keywords:
- carborundum /
- molecular dynamics /
- melting /
- crystal growth
[1] Morkoc S S, Gao G B, Lin M E, Sverdlov B, Burns M 1994 J. Appl. Phys. 76 1363
[2] Lely J A 1955 Ber.Deut.Keram.Ges 32 229
[3] Straughan V E, Mayer E F 1960 (Pergamon Press) pp84—93
[4] Muller S G, Glass R C, Hobgood H M, Tsvetkov V F, Brady M, Henshall D, Malta D, Singh R, Palmour J, Carter C H 2001 Materials Science and Engineering B-Solid State Materials for Advanced Technology 80 327
[5] Lei Y, Chen Z N 1997 Acta Phys. Sin. 46 0511(in Chinese) [雷雨,程兆年 1997 46 0511]
[6] Kluge M D, Ray J R 1988 Phys. Rev. B 39 1738
[7] Baskes M I 1992 Phys. Rev. B 46 2727
[8] Erhart P, Albe K 2005 Phys. Rev. B 71 035211
[9] Tersoff J 1989 Phys. Rev. B 39 5566
[10] Tang M J, Yip S 1995 Phys. Rev. B 52 15150
[11] Tang M J, Yip S 2009 J. Appl. Phys. 76 2719
[12] Prskalo A P, Schmauder S, Ziebert C, Ye J, Ulrich S 2010 Surface and Coatings Technology 204 2081
[13] Huang H C, Ghoniem N M,Wong J K, Baskes M 1995 Modelling Simul. Mater. Sci. Eng. 3 615
[14] Shen H J 2007 J. Mater. Sci. 42 6382
[15] Chatterjee A,Kalia R K, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P, Loong C K,Winterer M, Klein S 2000 Appl.Phys.Lett. 77 1132
[16] Baskes M I 1987 Phys. Rev. L 59 2666
[17] Baskes M I, Nelson J S, Wright A F 1989 Phys. Rev. B 40 6085
[18] Brenner D W 1990 Phys. Rev. B 42 9458
[19] Lindemann F 1910 J. Physik. Z. 11 609
[20] Zhou Y Q, Karplus M, Ball K D, Stephen Berry R 2002 J. Chem. Phys. 116 2323
[21] Wang H L, Wang X X, Liang H Y 2005 Acta Metall. Sin. 41 568 (in Chinese) [王海龙,王秀喜,梁海弋 2005 金属学报 41 568]
[22] Ding F, Bolton K, Rosen A 2005 European Physical Journal D 34 275
[23] Mishin Y, Mehl M J, Papaconstantopoulos D A, Voter A F, Kress J D 2001 Phys. Rev. B 63 224106
[24] Sorkin V, Polturak E, Adler J 2003 Phys. Rev. B 68 174103
[25] Lutsko J F, Wolf D, Phillpot S R, Yip S 1989 Phys. Rev. B 40 2841
[26] Massalski T B, Okamoto H, Subramanian P R, Kacprzak L 1990 Binary Alloy Phase Diagrams (Volume 1) (USA:ASM International) p1485
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[1] Morkoc S S, Gao G B, Lin M E, Sverdlov B, Burns M 1994 J. Appl. Phys. 76 1363
[2] Lely J A 1955 Ber.Deut.Keram.Ges 32 229
[3] Straughan V E, Mayer E F 1960 (Pergamon Press) pp84—93
[4] Muller S G, Glass R C, Hobgood H M, Tsvetkov V F, Brady M, Henshall D, Malta D, Singh R, Palmour J, Carter C H 2001 Materials Science and Engineering B-Solid State Materials for Advanced Technology 80 327
[5] Lei Y, Chen Z N 1997 Acta Phys. Sin. 46 0511(in Chinese) [雷雨,程兆年 1997 46 0511]
[6] Kluge M D, Ray J R 1988 Phys. Rev. B 39 1738
[7] Baskes M I 1992 Phys. Rev. B 46 2727
[8] Erhart P, Albe K 2005 Phys. Rev. B 71 035211
[9] Tersoff J 1989 Phys. Rev. B 39 5566
[10] Tang M J, Yip S 1995 Phys. Rev. B 52 15150
[11] Tang M J, Yip S 2009 J. Appl. Phys. 76 2719
[12] Prskalo A P, Schmauder S, Ziebert C, Ye J, Ulrich S 2010 Surface and Coatings Technology 204 2081
[13] Huang H C, Ghoniem N M,Wong J K, Baskes M 1995 Modelling Simul. Mater. Sci. Eng. 3 615
[14] Shen H J 2007 J. Mater. Sci. 42 6382
[15] Chatterjee A,Kalia R K, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P, Loong C K,Winterer M, Klein S 2000 Appl.Phys.Lett. 77 1132
[16] Baskes M I 1987 Phys. Rev. L 59 2666
[17] Baskes M I, Nelson J S, Wright A F 1989 Phys. Rev. B 40 6085
[18] Brenner D W 1990 Phys. Rev. B 42 9458
[19] Lindemann F 1910 J. Physik. Z. 11 609
[20] Zhou Y Q, Karplus M, Ball K D, Stephen Berry R 2002 J. Chem. Phys. 116 2323
[21] Wang H L, Wang X X, Liang H Y 2005 Acta Metall. Sin. 41 568 (in Chinese) [王海龙,王秀喜,梁海弋 2005 金属学报 41 568]
[22] Ding F, Bolton K, Rosen A 2005 European Physical Journal D 34 275
[23] Mishin Y, Mehl M J, Papaconstantopoulos D A, Voter A F, Kress J D 2001 Phys. Rev. B 63 224106
[24] Sorkin V, Polturak E, Adler J 2003 Phys. Rev. B 68 174103
[25] Lutsko J F, Wolf D, Phillpot S R, Yip S 1989 Phys. Rev. B 40 2841
[26] Massalski T B, Okamoto H, Subramanian P R, Kacprzak L 1990 Binary Alloy Phase Diagrams (Volume 1) (USA:ASM International) p1485
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