模型二元有序合金固液界面结构的分子动力学研究

郑小青; 杨洋; 孙得彦

doi:10.7498/aps.62.017101

摘要

采用分子动力学方法, 研究了模型二元有序合金体系的平衡界面结构和界面处原子的扩散行为. 计算结果表明, 该二元有序合金的固液界面属于光滑界面. 由于固体中同时存在结构和化学有序, 从而导致界面处的原子结构与单质以及异质固液界面的结构明显不同. 在界面法向方向上, 粒子数密度呈复杂的波动行为, 并延伸到液体中约30 Å. 对界面层的二维结构分析表明, 固液转变层部分原子形成了二维固体团簇. 从固体到液体, 扩散系数从零逐渐增加到一个饱和值. 在界面处附近, 平行于界面方向的扩散系数明显比垂直于界面方向的大.

关键词:

Abstract

Using molecular dynamics simulations, we investigate the structure and transport properties of solid-liquid interface in a model ordered alloy. Our results show that the studied interface is a smooth interface. Due to the coexistence of structural order and chemical order, the structure of this interface is remarkably different from heterogeneous or pure element solid-liquid interface. The number density oscillates in a complicated way along the interface normal direction, and this oscillation goes into liquid around 30 Å. The two-dimensional structural analysis shows that the atoms form two-dimensional ordered clusters in the transition layer. The diffusion constant gradually increases from zero to a saturation value in the liquid side far from the interface. In the vicinity of the interface, the diffusion constant parallel to the interface direction is large than that along interface normal.

Keywords:

作者及机构信息

1.
华东师范大学物理系, 上海 200241

基金项目: 国家重点基础研究发展计划(批准号: 2012CB921401)国家自然科学基金(批准号: 11174079)、上海市曙光计划(批准号: 10GG14)和上海市教委创新项目(批准号: 11ZZ39)资助的课题．

Authors and contacts

1.
Department of Physics, East China Normal Universtity, Shanghai 200241, China

Funds: Project supported by the National Basic Research Program of China (Grant No. 2012CB921401), the National Natural Science Foundation of China (Grant No. 11174079), the "Dawn" Program of Shanghai Education Commission, China (Grant No. 10GG14) and Innvation Program of Shanghai Education Commission, China (Grant No. 11ZZ39).

参考文献

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[45]	Broughton J Q, Gilmer G H 1986 J. Chem. Phys. 84 5759
[46]	Yang Y, Olmsted D L, Asta M, Laird B B 2012 Acta Mater. 60 4960

施引文献

[1]	Liu X Y, Boek E S, Briels W J, Bennema P 1995 Nature 374 342
[2]	Oxtoby D W 1990 Nature 347 725
[3]	Vlieg E 2002 Surf. Sci. 500 458
[4]	Spaepen F 1975 Acta Metal. 23 729
[5]	Ladd A J C, Woodcock L V 1978 J. Phys. C 11 3565
[6]	Mori A, Manabe R, Nishioka K 1995 Phys. Rev. E 51 R3831
[7]	Davidchack R L, Laird B B 1998 J. Chem. Phys. 108 9452
[8]	de Vries S A, Goedtkindt P, Steadman P, Vlieg E 1999 Phys. Rev. B 59 13301
[9]	Reedijk M F, Arsic J, de Theije F K, McBride M T, Peters K F, Vlieg E 2001 Phys. Rev. B 64 033403
[10]	Reedijk M F, Arsic J, Hollander F F A, de Vries S A, Vlieg E 2003 Phys. Rev. Lett. 90 066103
[11]	Arsic J, Kaminski D, Poodt P, Vlieg E 2004 Phys. Rev. B 69 245406
[12]	Oh S H, Kauffmann Y, Scheu C, Kaplan W D, Ruhle M 2005 Science 310 661
[13]	Saka H, Sasaki K, Tsukimoto S, Arai S 2005 J. Mater. Res. 20 1629
[14]	Toney M F, Howard J N, Richer J, Borges G L, Gordon J G, Melroy O R, Wiseler D G, Yee D, Sorensen L B 1994 Nature 368 444
[15]	Huisman W J, Peters J F, Zwanenburg M J, de Vries S A, Derry T E, Abernathy D, van der Veen J F 1997 Nature 390 379
[16]	Cheng L, Fenter P, Nagy K L, Schlegel M L, Sturchio N C 2001 Phys. Rev. Lett. 87 156103
[17]	Kaplan W D, Kauffmann Y 2006 Annu. Rev. Mater. Res. 36 1
[18]	Grey F, Feidenhans'l R, Pedersen J S, Nielsen M, Johnson R L 1990 Phys. Rev. B 41 9519
[19]	Donnelly S E, Birtcher R C, Allen C W, Morrison I, Furuya K, Song M, Mitsuishi K, Dahmen U 2002 Science 296 507
[20]	Kauffmann Y, Oh S H, Koch C T, Hashibon A, Scheu C, Ruhle M, Kaplan W D 2011 Acta Mater. 59 4378
[21]	Laird B B, Haymet A D J 1992 Chem. Rev. 92 1819
[22]	Broughton J Q, Bonissent A, Abraham F F 1981 J. Chem. Phys. 74 4029
[23]	Huitema H E A, Vlot M J, van der Eerden J P 1999 J. Chem. Phys. 111 4714
[24]	Jesson B J, Madden P A 2000 J. Chem. Phys. 113 5935
[25]	Hoyt J J, Asta M, Karma A 2001 Phys. Rev. Lett. 86 5530
[26]	Becker C A, Hoyt J J, Buta D, Asta M 2007 Phys. Rev. E 75 061610
[27]	Palafox-Hernandez J P, Laird B B, Asta M 2011 Acta Mater. 59 3137
[28]	Gersermans P, Gorse D, Pontikis V 2000 J. Chem. Phys. 113 6382
[29]	Hashibon A, Adler J, Finnis M W, Kaplan W D 2002 Comp. Mater. Sci. 24 443
[30]	Zhang X, Rice S A 2005 J. Chem. Phys. 123 104703
[31]	Davidchack R L, Laird B B 1999 Mol. Phys. 97 833
[32]	Davidchack R L, Laird B B 1996 Phys. Rev. E 54 R5905
[33]	Sibug-Aga R, Laird B B 2002 J. Chem. Phys. 116 3410
[34]	Sibug-Aga R, Laird B B 2002 Phys. Rev. B 66 144106
[35]	Becker C A, Asta M, Hoyt J J, Foiles S M 2006 J. Chem. Phys. 124 164708
[36]	Becker C A, Olmsted D L, Asta M, Hoyt J J, Foiles S M 2009 Phys. Rev. B 79 054109
[37]	Ramalingam H, Asta M, van de Walle A, Hoyt J J 2002 Interface Sci. 10 149
[38]	Henager C, Morris J R 2009 Phys. Rev. B 80 245309
[39]	Vlot M J, van Miltenburg J C, Oonk H A J 1997 J. Chem. Phys. 107 10102
[40]	Plimpton S J 1995 J. Comput. Phys. 117 1
[41]	Gao Y F, Yang Y, Sun D Y, Asta M, Hoyt J J 2010 J. Cryst. Growth 312 3238
[42]	Buta D, Asta M, Hoyt J J 2008 Phys. Rev. E 78 031605
[43]	Sun D Y, Asta M, Hoyt J J 2004 Phys. Rev. B 69 174103
[44]	Ashcroft N W, Mermin D N 1976 Solid State Physics (Toronto: Thomson Learning)
[45]	Broughton J Q, Gilmer G H 1986 J. Chem. Phys. 84 5759
[46]	Yang Y, Olmsted D L, Asta M, Laird B B 2012 Acta Mater. 60 4960

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