Mo, Ta, W在NixAl1-x(x=0.25,0.5,0.75) 中的择优占位

王芳; 张建民; 薛红

doi:10.7498/aps.62.133401

摘要

用多体势结合分子动力学计算了L12型NiAl3, L12型Ni3Al, L10型NiAl和B2 型NiAl的晶格常数, 结合能以及合金形成热; 分析了结构性点缺陷在上述四种合金中的存在形式; 在此基础上研究了合金化元素Mo, Ta, W在NixAl1-x(x=0.25,0.5,0.75)中的择优占位行为. 计算结果表明: 对于四种结构的Ni-Al合金, 偏离理想化学配比时,主要的结构缺陷形式是反位置; 根据占位能最小化, 第三组元元素Mo, Ta, W在上述四种Ni-Al中都显著优先占据Al格位.

关键词:

多体势 /
Ni-Al合金 /
占位

Abstract

The characteristic properties including equilibrium lattice constants, elastic constants, cohesive energies and alloy formation energies, of stoichiometric L12 type NiAl3, L12 type Ni3Al, L10 type NiAl and B2 type NiAl, are calculated using a constructed n-body potential model combined with molecular dynamics. Furthermore, the types of point defects in the ordered NixAl1-x (x=0.25, 0.5, 0.75) systems in the nonstoichiometric case are discussed, to validate the model. The present calculation shows that the point defects are the antisites. It is in good agreement with other investigations. Then the n-body potential calculations are performed to investigate the site preference of ternary elements Mo/Ta/W alloying additions in the NixAl1-x systems. The occupation site of the ternary elements are analyzed based on the occupational energy minimizing. And the results show obviously that the occupational sites of Mo/Ta/W are the Al site.

Keywords:

作者及机构信息

1.
渭南师范学院物理与电气工程学院, 渭南 714000;

2.
陕西师范大学物理学与信息技术学院, 西安 710062

基金项目: 国家自然科学基金(批准号: 51071098)和陕西省教育厅项目(批准号: 12JK0991, 12JK0989)资助的课题.

Authors and contacts

1.
Department of Physics and Electric Engineering, Weinan Normal University, Weinan 714000, China;

2.
College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 51071098), and the Education Department of Shaanxi province, China ( Grant Nos. 12JK0991, 12JK0989).

参考文献

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[13]	Gong H R, Kong L T, Liu B X 2004 Phys. Rev. B 69 024202
[14]	Gong H R, Kong L T, Lai W S, Liu B X 2002 Phys. Rev. B 66 104204
[15]	Zhang R F, Kong L T, Gong H R, Liu B X 2004 J. Phys. Condens. Matter 16 5251
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[19]	Hultgren R, Desai P D, Hawkins D T, Gleiser N, Kelly K K 1973 Selected Values of Thermodynamic Properties of Binary Alloys (ASM Matals Park OH) p253
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[24]	Jiang C, Besser M F, Sordelet D J, Gleeson B 2005 Acta. Mater. 53 2101
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施引文献

[1]	Lazar P, Podloucky R 2006 Phys. Rev. B 73 104114
[2]	Liu C T, Horton J A 1995 Mater Sci. Eng. A 395 192
[3]	Yu S, Wang C Y, Yu T 2007 Acta Phys. Sin. 56 3212 (in Chinese) [于松, 王崇愚, 于涛 2007 物理学报 56 3212]
[4]	Anderson I M, Duncan A J, Bentley J 1999 Intermetallics 7 1017
[5]	Chao J 2007 Acta Mater 55 4799
[6]	Bozzolo G, Noebe R D, Honecy F 2000 Intermetallics 8 7
[7]	Jiang C, Sordelet D J, Gleeson B 2006 Scripta Materialia 54 405
[8]	Song Y, Guo Z X, Yang R, Li D 2001 Acta Mater. 49 1647
[9]	Allaverdoba N V, Portnoy V K, Kucherenko L A, Ruban A V, Bogdanov V I 1988 J Less-Common Metals 141 191
[10]	Terada Y, Ohkubo K, Mohri T, Suzuki T 2002 Mater. Sci. Eng. A 329 468
[11]	Cai J, Ye Y Y 1996 Phys. Rev. B 54 8398
[12]	Johnson R A 1989 Phys. Rev. B 39 12554
[13]	Gong H R, Kong L T, Liu B X 2004 Phys. Rev. B 69 024202
[14]	Gong H R, Kong L T, Lai W S, Liu B X 2002 Phys. Rev. B 66 104204
[15]	Zhang R F, Kong L T, Gong H R, Liu B X 2004 J. Phys. Condens. Matter 16 5251
[16]	Liu Y X, Wang X, Ma Y Q, Zhang C H 2008 Acta Phys. Sin. 57 0358 (in Chinese) [刘艳侠, 王逊, 马永庆, 张程华 2008 物理学报 57 0358]
[17]	Smithells C J 1976 Metal Reference Book 5th (London: Butterworths) p136
[18]	Villas P, Calvert L 1991 Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 2nd (ASM International, Materials Park, OH) p328
[19]	Hultgren R, Desai P D, Hawkins D T, Gleiser N, Kelly K K 1973 Selected Values of Thermodynamic Properties of Binary Alloys (ASM Matals Park OH) p253
[20]	Song X L, Zhang J M, Xu K W 2007 J. Alloys and Compounds 436 23
[21]	Wurschum R, Badura-Gergen K, Kummerle E A, Grupp C, Schaefer H E 1996 Phys. Rev. B 54 849
[22]	Pike L M, Chang Y A, Liu C T 1997 Acta. Mater. 45 3707
[23]	Meyer B, Fahnle M 1999 Phys. Rev. B 59 6072
[24]	Jiang C, Besser M F, Sordelet D J, Gleeson B 2005 Acta. Mater. 53 2101
[25]	Farkas D, Mutasa B, Vailhe C, Ternes K 1995 Modeling Simul. Mater. Sci. Eng. 8 201
[26]	Wurschum R, Grupp C, Schaefer H E 1995 Phys. Rev. Lett. 75 97
[27]	Kitte C 2005 Introduction of solid state physics 8th (New York: Wiley)
[28]	Hao Y L, Yang R, Song Y 2004 Mater Sci. Eng. A 365 85
[29]	Chiba A, Shindo D, Hanada S 1991 Acta Mater. 39 13

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