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运用分子动力学方法对比模拟研究了碳化硅的体熔化、表面熔化和晶体生长过程.分别采用MEAM 势和Tersoff势两种势函数描述碳化硅.结果表明:体熔化时,两种势函数描述的SiC的原子平均能量、Lindemann指数和结构有序参数与温度的变化关系相似,但MEAM势对应的体熔点(4250 K)比Tersoff势(4750 K) 的要高.表面熔化时,两种势函数描述的SiC在相同的过热度下熔化速度相近;而在相同的温度条件下,MEAM 作用的SiC表面熔化速度更快.这是由于MEAM势SiC的热力学熔点(3338 K)低于Tersoff势SiC的热力学熔点(3430 K)的缘故.两种势函数作用的SiC在晶体生长方面差异很大.MEAM势SiC的晶体生长速度与过冷度有关, 过冷度约为400 K时晶体生长速度最快.但Tersoff势SiC晶体却在过冷度为01000 K的范围内均不能生长. 综合考虑,MEAM势比Tersoff势能更好地描述碳化硅的熔化和凝固行为.
[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 物理学报 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 物理学报 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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