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By using the first-principles plane-wave pseudopotential method based on the density functional theory, substitution behavior and alloying effect of Nb in Ni3Al are studied. The analyses of the formation enthalpies,the cohesive energies and the densities of states of systems with different substitution behaviors show that Nb prefers to occupy the Al site. The site preference is determined primarily by the electronic structure, and the calculated result is in good agreement with the experimental result. In order to further study the site preference, the occupied sites are divided into being of relaxed distribution and unrelaxed distribution, which are two different distributions. The calculations of total energy, the formation enthalpy, the cohesive energy and the density of states of system indicate that Nb has a preference for unrelaxed distribution. In order to study the alloying effect of Nb in Ni3Al, the calculations of cohesive energy, density of states of system and electronic charge density indicate that Nb in Ni3Al could increase the stability of the alloy. The study also indicates that the limited solubility of Nb in Ni3Al lie between6.25at % and 12.5at %.
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Keywords:
- first principles /
- Ni3Al alloy /
- electronic structure /
- alloying effects
[1] Sheng L Y, Zhang W, Guo J T 2009 Intermetallics 17 572
[2] Georgea E P, Liu C T, Linb H 1995 Mater. Sci. Eng. A192/193 277
[3] Zhao YH, Hou H, Xu H 2003 J. Mater. Sci. Tech. Sup Ⅱ(19) 18
[4] Zhao Y H, Chen Z, Wang Y X, Tang L Y 2004 Chin. J. Nonf. Metals 14 534(in Chinese)[赵宇宏、陈 铮、王永欣、唐丽英 2004 中国有色金属学报 14 534]
[5] Niu J G, WangB J, Wang C B 2009 Acta Metall. Sin. 45 1185(in Chinese)[牛建钢、王宝军、王翠表 2009 金属学报 45 1185]
[6] Zhang Y, LinD L, Huang J 1997 Acta Metall. Sin. 33 259(in Chinese)[张 云、林栋梁、黄 劲 1997 金属学报 33 259]
[7] Aoki K, Izumi O 1979 J. Japan Inst. Metals 43 38
[8] Baode S 1995 Scrip. Metal. Mater. 33 1145
[9] Zhang Y J, XieY Q, Li W M 1996 Acta Metall. Sin. 32 479(in Chinese)[张迎久、谢佑卿、李卫民 1996 金属学报 32 479]
[10] Soga W, KanenoY, Takasugi T 2006 Intermetallics 14 170
[11] Tomihisa K, Kaneno Y, Takasugi T 2002 Intermetallics 10 247
[12] Kawahara K, Kaneno Y, Kakitsuji A, Takasugi T 2009 Intermetallics 17 938
[13] Lee D B, Santella M L 2004 Mater. Sci. Eng. A 374 217
[14] Perez P, Gonzalez-Garrasco J L, Adeva P 1999 Oxid. Metals 51 273
[15] Izumi T, Mu N, Zhang L 2007 Surf. Coat Techn. 202 628
[16] Zhang J, Chen Z, Wang Y X 2009 Acta Phys. Sin. 58 631(in Chinese)[张 静、陈 铮、王永欣 2009 58 63]
[17] Hu Q M, Yang R 2006 Curr. Opin. Solid State. Mater. Sci. 10 19
[18] Tomihisa K, Kaneno Y, Takasugi T 2002 Intermetallics 10 247
[19] Cermak J, Gazda A, Rothova V 2003 Intermetallics 11 939
[20] Soga W, Kaneno Y, Takasugi T 2006 Intermetallics 14 170
[21] Ohira K, Kaneno Y, Takasugi T 2005 Mater. Sci. Eng. 399 332
[22] Shi D M, Wen B, Melnik R, Yao S, Li T J 2009 J. Solid State Chem. 182 266
[23] Segall M D, Lindan Philip J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter. 14 2717
[24] Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[25] Vanderbilt D 1990 Phys. Rev. B 41 7892
[26] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[27] Pulay P1969 Mol. Phys. 17 197
[28] Arroyave R, Shin D, Liu Z K 2005 Acta Metall. 53 1809
[29] Chen L, Peng P, Li G F, Liu J S, Han S C 2006 Rare Metal Mater. Eng. 35 1065(in Chinese)[陈 律、彭 平、李贵发、刘金水、韩绍昌 2006 稀有金属材料与工程 35 1065]
[30] Cui Z X 1995 Metallurgy and Heat Treatment (Vol. 1) (Beijing: Machinery Industry Press) p64 (in Chinese) [崔忠圻 1995 金属学与热处理 (第一版) (北京: 机械工业出版社) 第64页]
[31] Zhu G L, Shu D, Dai Y B ,Wang J, Sun B D 2009 Acta Phys. Sin. 58 S210(in Chinese) [祝国梁、疏 达、戴永兵、王 俊、孙宝德 2009 58 S210]
[32] Zhou D W, Peng P, Hu Y J, Liu J S 2006 Rare Metal Mater. Eng. 35 87(in Chinese)[周惦武、彭 平、胡艳军、刘金水 2006 稀有金属材料与工程 35 87]
[33] Zou J, Fu C L, Yoo M H 1995 Phil. Mag. 71 45
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[1] Sheng L Y, Zhang W, Guo J T 2009 Intermetallics 17 572
[2] Georgea E P, Liu C T, Linb H 1995 Mater. Sci. Eng. A192/193 277
[3] Zhao YH, Hou H, Xu H 2003 J. Mater. Sci. Tech. Sup Ⅱ(19) 18
[4] Zhao Y H, Chen Z, Wang Y X, Tang L Y 2004 Chin. J. Nonf. Metals 14 534(in Chinese)[赵宇宏、陈 铮、王永欣、唐丽英 2004 中国有色金属学报 14 534]
[5] Niu J G, WangB J, Wang C B 2009 Acta Metall. Sin. 45 1185(in Chinese)[牛建钢、王宝军、王翠表 2009 金属学报 45 1185]
[6] Zhang Y, LinD L, Huang J 1997 Acta Metall. Sin. 33 259(in Chinese)[张 云、林栋梁、黄 劲 1997 金属学报 33 259]
[7] Aoki K, Izumi O 1979 J. Japan Inst. Metals 43 38
[8] Baode S 1995 Scrip. Metal. Mater. 33 1145
[9] Zhang Y J, XieY Q, Li W M 1996 Acta Metall. Sin. 32 479(in Chinese)[张迎久、谢佑卿、李卫民 1996 金属学报 32 479]
[10] Soga W, KanenoY, Takasugi T 2006 Intermetallics 14 170
[11] Tomihisa K, Kaneno Y, Takasugi T 2002 Intermetallics 10 247
[12] Kawahara K, Kaneno Y, Kakitsuji A, Takasugi T 2009 Intermetallics 17 938
[13] Lee D B, Santella M L 2004 Mater. Sci. Eng. A 374 217
[14] Perez P, Gonzalez-Garrasco J L, Adeva P 1999 Oxid. Metals 51 273
[15] Izumi T, Mu N, Zhang L 2007 Surf. Coat Techn. 202 628
[16] Zhang J, Chen Z, Wang Y X 2009 Acta Phys. Sin. 58 631(in Chinese)[张 静、陈 铮、王永欣 2009 58 63]
[17] Hu Q M, Yang R 2006 Curr. Opin. Solid State. Mater. Sci. 10 19
[18] Tomihisa K, Kaneno Y, Takasugi T 2002 Intermetallics 10 247
[19] Cermak J, Gazda A, Rothova V 2003 Intermetallics 11 939
[20] Soga W, Kaneno Y, Takasugi T 2006 Intermetallics 14 170
[21] Ohira K, Kaneno Y, Takasugi T 2005 Mater. Sci. Eng. 399 332
[22] Shi D M, Wen B, Melnik R, Yao S, Li T J 2009 J. Solid State Chem. 182 266
[23] Segall M D, Lindan Philip J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter. 14 2717
[24] Perdew J P, Chevary J A, Vosko S H 1992 Phys. Rev. B 46 6671
[25] Vanderbilt D 1990 Phys. Rev. B 41 7892
[26] Fischer T H, Almlof J 1992 J. Phys. Chem. 96 9768
[27] Pulay P1969 Mol. Phys. 17 197
[28] Arroyave R, Shin D, Liu Z K 2005 Acta Metall. 53 1809
[29] Chen L, Peng P, Li G F, Liu J S, Han S C 2006 Rare Metal Mater. Eng. 35 1065(in Chinese)[陈 律、彭 平、李贵发、刘金水、韩绍昌 2006 稀有金属材料与工程 35 1065]
[30] Cui Z X 1995 Metallurgy and Heat Treatment (Vol. 1) (Beijing: Machinery Industry Press) p64 (in Chinese) [崔忠圻 1995 金属学与热处理 (第一版) (北京: 机械工业出版社) 第64页]
[31] Zhu G L, Shu D, Dai Y B ,Wang J, Sun B D 2009 Acta Phys. Sin. 58 S210(in Chinese) [祝国梁、疏 达、戴永兵、王 俊、孙宝德 2009 58 S210]
[32] Zhou D W, Peng P, Hu Y J, Liu J S 2006 Rare Metal Mater. Eng. 35 87(in Chinese)[周惦武、彭 平、胡艳军、刘金水 2006 稀有金属材料与工程 35 87]
[33] Zou J, Fu C L, Yoo M H 1995 Phil. Mag. 71 45
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