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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.
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Keywords:
- n-body potential /
- Ni-Al alloy /
- occupational site
[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 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 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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[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 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 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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