Zn-Mg合金的长程Finnis-Sinclair势

王召柯; 吴永全; 沈通; 刘益虎; 蒋国昌

doi:10.7498/aps.60.086105

摘要

通过拟合Mg的晶格能、晶格常数、弹性常数,并将其与前人的结果相比较后获得了描述Mg的最优长程Finnis-Sinclair(F-S)势函数参数,使用同样方法并引入修正因子后得到了Zn的长程F-S势参数.基于单质Zn,Mg的F-S势参数,进一步拟合合金Mg21Zn25,MgZn2,Mg2Zn11的晶格常数、晶格能获得Zn-Mg原子对的F-S势参数,构建了整套描述Zn-Mg合金的长程F-S势参数.在此

关键词:

Abstract

A set of optimal long-range Finnis-Sinclair (F-S) potential parameters of single Mg are achieved by fitting the lattice energy, lattice constants, and elastic constants to experimental results. With the same method, the set of the F-S potential parameters of single Zn are obtained through the introduction of modifying factor to the repulsive term. Finally, the lattice energy and lattice constants of Mg21 Zn25, MgZn2 and Mg2Zn11 alloys are further fitted to achieve the F-S potential parameters of Zn-Mg based on the previous F-S potential parameters of Mg-Mg and Zn-Zn. After that, a series of molecular dynamics simulations of single Mg, Zn, and Mg21 Zn25, MgZn2, Mg2Zn11 alloys is performed at 300 K with the achieved F-S potential parameters, thereby proving the F-S potential parameters to be appropriate for the description of Zn-Mg alloys. The long-range F-S potential parameters of Zn and Zn, Mg and Mg, Zn and Mg are obtained.

Keywords:

作者及机构信息

1.
上海大学现代冶金及材料制备上海市重点实验室,上海 200072

基金项目: 国家自然科学基金(批准号:50504010,50974083,50774112)、上海市青年科技启明星计划(批准号:07QA4021)、教育部长江学者和创新团队发展计划(批准号:IRT0739)和上海市教育委员会科研创新计划(批准号:09YZ24)资助的课题.

Authors and contacts

1.
Key Laboratory of Modern Metallurgy and Materials Processing of Shanghai, Shanghai University, Shanghai 200072, China

参考文献

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施引文献

[1]	Wang D, Xiao B L, Ma Z Y, Zhang H F 2009 Scripta Mater. 60 112
[2]	Wloka J, Virtanen S 2007 Acta Mater. 55 6666
[3]
[4]
[5]	Daw M S, Baskes M I 1983 Phys. Rev. Lett. 50 1285
[6]
[7]	Finnis M W, Sinclair J E 1984 Phil. Mag. A 50 45
[8]	Baskes M I 1992 Phys. Rev. B 46 2727
[9]
[10]	Baskes M I, Srinivasan S G, Valone S M, Hoagland R G 2007 Phys. Rev. B 75 094113
[11]
[12]
[13]	Zhang J M, Wang D D, Xu K W 2006 Appl. Surf. Sci. 252 8217
[14]	Wang H P, Chang J, Wei B 2009 J. Appl. Phys. 106 033506
[15]
[16]	Yuan X J, Chen N X, Shen J, Hu W Y 2010 J. Phys.: Condens. Matter 22 375503
[17]
[18]
[19]	Oh D J, Johnson R A 1988 J. Mater. Res. 3 471
[20]
[21]	Zhang B W, Hu W Y, Shu X L 2002 Theory of Embedded Atom Method and Its Application to Materials ScienceAtomic Scale Materials Design Theory (Changsha: Hunan University Press) p245 (in Chinese)[张邦维、胡望宇、舒小林 2002 嵌入原子方法理论及其在材料科学中的应用原子尺度材料设计理论 (长沙: 湖南大学出版社) 第245页]
[22]	Liu X Y, Adams J B, Ercolessi F, Moriarty J A 1996 Model. Simul. Mater. Sci. Eng. 4 293
[23]
[24]	Sun D Y, Mendelev M I, Becker C A, Kudin K, Haxhimali T, Asta M, Hoyt J J, Karma A, Srolovitz D J 2006 Phys. Rev. B 73 24116
[25]
[26]
[27]	Brommer P, Gahler F 2006 Phil. Mag. 86 753
[28]
[29]	Brommer P, Gahler F 2007 Model. Simul. Mater. Sci. Eng. 15 295
[30]
[31]	Igarashi M, Khantha M, Vitek V 1991 Phil. Mag. B 63 603
[32]	Pasianot R, Savino E J 1992 Phys. Rev. B 45 12704
[33]
[34]	Sutton A P, Chen J 1990 Phil. Mag. Lett. 61 139
[35]
[36]	Gale J D, Rohl A L 2003 Mol. Simul. 29 291
[37]
[38]	Hu Z G, Liu Y H, Wu Y Q, Shen T, Wang Z K 2009 Acta Phys. Sin. 58 7838 (in Chinese)[胡志刚、刘益虎、吴永全、沈通、王召柯 2009 物理学报 58 7838]
[39]
[40]	Kart O S, Tomak M, Uludogan M, Cagin T 2004 J. Non-Cryst. Solids 337 101
[41]
[42]	Zhang Y G, Guo G J 2000 Phys. Earth Planet. Inter. 122 289
[43]
[44]
[45]	Cleri F, Rosato V 1993 Phys. Rev. B 48 22
[46]	Wedig U, Jansen M, Paulus B,Rosciszewski K, Sony P 2007 Phys. Rev. B 75 205123
[47]
[48]
[49]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[50]
[51]	Kittel C 1996 Introduction to Solid State Physics (7th ed) (New York: Wiley) p23
[52]
[53]	Wei F, Bai P C, Zhou T T, Liu P Y, Zhang Y G, Chen C Q 2004 J. Aero. Mater. 24 28 (in Chinese)[魏芳、白朴存、周铁涛、刘培英、张永刚、陈昌麒 2004 航空材料学报 24 28]
[54]	Cerny R, Renaudin G 2002 Acta Crystallogr. C 58 i154
[55]
[56]	Wandahl G, Christensen A N 1989 Acta Chem. Scand. 43 296
[57]
[58]	Samson S 1949 Acta Chem. Scand. 3 835
[59]
[60]	Smith W, Forester T R 1996 J. Mol. Graphics 14 136
[61]
[62]	Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A, Haak J R 1984 J. Chem. Phys. 81 3684
[63]

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