硅熔化特性的分子动力学模拟&#8211;-不同势函数的对比研究

周耐根; 胡秋发; 许文祥; 李克; 周浪

doi:10.7498/aps.62.146401

摘要

分别采用Stillinger-Weber (SW)势、修正的成熟原子嵌入模型(MEAM)势、 Tersoff势和HOEP (highly optimized empirical potential)势来描述硅原子间相互作用, 运用分子动力学方法对比模拟研究了四种势函数的硅晶体的体熔化和表面熔化特性. 结果表明: 四种势函数均能反映出硅的热膨胀、高温熔化和熔化时吸热收缩等基本物理规律. 但综合对比发现, Tersoff势和MEAM势相对更适合描述硅的熔化和凝固过程, SW势次之, HOEP势则不适合描述硅的熔化和凝固过程.

关键词:

硅 /
势函数 /
熔化 /
分子动力学

Abstract

Molecular dynamic simulations of bulk melting and surface melting of Si are carried out. The atomic interactions in Si are calculated by stillinger-weber (SW), modified embedded-atom method (MEAM), Tersoff and highly optimized empirical potential (HOEP) potentials respectively. The results show that the four potentials could exhibit the fundamental laws of Si, such as thermal expansion, melting at high temperature, endothermic and volume shrinkage in melting process. However, the detailed analyses demonstrate that the Tersoff and MEAM potentials are best to describe the melting and crystal growth of Si, SW potential is the next. The HOEP potential is even unsuitable for describing the melting and crystal growth of Si.

Keywords:

作者及机构信息

1.
南昌大学材料科学与工程学院, 南昌 330031

基金项目: 国家自然科学基金(批准号: 51264032)和江西省自然科学基金(批准号: 20114BAB206037)资助的课题.

Authors and contacts

1.
School of Materials Science and Engineering, Nanchang University, Nanchang 330031, China

Funds: Project supported by National Natural Science Foundation of China (Grant No. 51264032) and the Natural Science Foundation of Jiangxi Province, China (Grant No. 20114BAB206037).

参考文献

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[9]	Tersoff J 1988 Phys. Rev. B 38 9902
[10]	Tersoff J 1989 Phys. Rev. B 39 5566
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[15]	Chuang F C, Ciobanu C V, Predescu C, Wang C Z, Ho K M 2005 Surf. Sci. 578 183
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[17]	Yaoqi Z, Karplus M, Ball K D, Berry R S 2002 J. Chem. Phys. 116
[18]	Nguyen T, Ho P S, Kwok T, Nitta C, Yip S 1986 Phys. Rev. Lett. 57 1919
[19]	Lutsko J F, Wolf D, Phillpot S R, Yip S 1989 Phys. Rev. B 40 2841
[20]	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]
[21]	Oxtoby D W 1990 Nature 347 725
[22]	Jakse N, Pasturel A 2005 J. Chem. Phys. 123 244512
[23]	Wang J H, Fan K G, Liu Z F, Sun J P, Zhang J G, Wang Z 2007 J. Appl. Opt. 28 645 (in Chinese) [王建华, 范开果, 刘志锋, 孙建平, 张金涛, 王哲 2007 应用光学 28 645]
[24]	Huang X M 1997 Physics 26 37 (in Chinese) [黄新明 1997 物理 26 37]
[25]	Bazant M Z, Kaxiras E, Justo J F 1997 Phys. Rev. B 56 8542
[26]	Howell P C 2012 J. Chem. Phys. 137 224111
[27]	Liu Z J, Cheng X L, Zhang H, Cai L C 2004 Chin. Phys. 13 384
[28]	Wolf D, Okamoto P, Yip S, Lutsko J, Kluge M 1990 J. Mater. Res. 5 286
[29]	He A M, Qin C S, Shao J L, Wang F 2009 Acta Phys. Sin. 58 2667 (in Chinese) [何安民, 秦承森, 邵建立, 王裴 2009 物理学报 58 2667]
[30]	Dinsdale A T 1991 Comput. Coupl. Phase Diagram Thermochem. 15 317
[31]	Tsao J Y, Aziz M J, Thompson M O, Peercy P S 1986 Phys. Rev. Lett. 56 2712

施引文献

[1]	Scheel H J, Fukuda T, Wiley J 2003 Crystal Growth Technol (Chichester: John Wiley 8c Sons) p3
[2]	Wang Q, Chen Z, Pu S D, Yang Q C 1996 Semicond. Optoelec. 17 224 (in Chinese) [王旗, 陈振, 浦树德, 杨晴初 1996 半导体光电 17 224]
[3]	Balamane H, Halicioglu T, Tiller W A 1992 Phys. Rev. B 46 2250
[4]	Zhou Z Y, Wang T B, Cheng Z N 1999 Acta Phys. Sin. 48 2228 (in Chinese) [周正有, 王铁兵, 程兆年 1999 物理学报 48 2228]
[5]	Stillinger F H, Weber T A 1985 Phys. Rev. B 31 5262
[6]	Stich I, Car R, Parrinello M 1991 Phys. Rev. B 44 11092
[7]	Wang C Z, Chan C T, Ho K M 1992 Phys. Rev. B 45 12227
[8]	Tersoff J 1986 Phys. Rev. Lett. 56 632
[9]	Tersoff J 1988 Phys. Rev. B 38 9902
[10]	Tersoff J 1989 Phys. Rev. B 39 5566
[11]	Baskes M I, Nelson J S, Wright A F1989 Phys. Rev. B 40 6085
[12]	Baskes M I 1992 Phys. Rev. B 46 2727
[13]	Lee B J 2007 Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 31 95
[14]	Lenosky T J, Sadigh B, Alonso E, Bulatov V V, de la Rubia T D, Kim J, Voter A F, Kress J D 2000 Modell. Simul. Mater. Sci. Eng. 8 825
[15]	Chuang F C, Ciobanu C V, Predescu C, Wang C Z, Ho K M 2005 Surf. Sci. 578 183
[16]	Zhou N G, Hong T, Zhou L 2012 Acta Phys. Sin. 61 028101 (in Chinese) [周耐根, 洪涛, 周浪 2012 物理学报 61 028101]
[17]	Yaoqi Z, Karplus M, Ball K D, Berry R S 2002 J. Chem. Phys. 116
[18]	Nguyen T, Ho P S, Kwok T, Nitta C, Yip S 1986 Phys. Rev. Lett. 57 1919
[19]	Lutsko J F, Wolf D, Phillpot S R, Yip S 1989 Phys. Rev. B 40 2841
[20]	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]
[21]	Oxtoby D W 1990 Nature 347 725
[22]	Jakse N, Pasturel A 2005 J. Chem. Phys. 123 244512
[23]	Wang J H, Fan K G, Liu Z F, Sun J P, Zhang J G, Wang Z 2007 J. Appl. Opt. 28 645 (in Chinese) [王建华, 范开果, 刘志锋, 孙建平, 张金涛, 王哲 2007 应用光学 28 645]
[24]	Huang X M 1997 Physics 26 37 (in Chinese) [黄新明 1997 物理 26 37]
[25]	Bazant M Z, Kaxiras E, Justo J F 1997 Phys. Rev. B 56 8542
[26]	Howell P C 2012 J. Chem. Phys. 137 224111
[27]	Liu Z J, Cheng X L, Zhang H, Cai L C 2004 Chin. Phys. 13 384
[28]	Wolf D, Okamoto P, Yip S, Lutsko J, Kluge M 1990 J. Mater. Res. 5 286
[29]	He A M, Qin C S, Shao J L, Wang F 2009 Acta Phys. Sin. 58 2667 (in Chinese) [何安民, 秦承森, 邵建立, 王裴 2009 物理学报 58 2667]
[30]	Dinsdale A T 1991 Comput. Coupl. Phase Diagram Thermochem. 15 317
[31]	Tsao J Y, Aziz M J, Thompson M O, Peercy P S 1986 Phys. Rev. Lett. 56 2712

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硅熔化特性的分子动力学模拟–-不同势函数的对比研究

A comparative study of different potentials for molecular dynamics simulations of melting process of silicon

摘要

Abstract

作者及机构信息

1.
南昌大学材料科学与工程学院, 南昌 330031

Authors and contacts

1.
School of Materials Science and Engineering, Nanchang University, Nanchang 330031, China

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硅熔化特性的分子动力学模拟–-不同势函数的对比研究

A comparative study of different potentials for molecular dynamics simulations of melting process of silicon

摘要

Abstract

作者及机构信息

1. 南昌大学材料科学与工程学院, 南昌 330031

Authors and contacts

1. School of Materials Science and Engineering, Nanchang University, Nanchang 330031, China

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