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Site preference behaviors of transition metal (TM) Cr and Ni in Fe3Al alloy and alloying effect are studied by using first-principles. Computational results show that the addition of TM is beneficial to the improvement of the stability of Fe3Al alloy; Cr atoms prefer to stay at FeI sites, while Ni atoms occupy FeII sites. Our investigations reveal that Fe2NiAl has lower bulk modulus B, shear modulus G and B/G than other (Fe3-yXy)Al (X=Cr, Ni; y=0,1,2) alloys, which turns out to be a brittle alloy. The analyses of density of states and electronic charge density indicate that additional TM improves the interaction between TM and neighboring host atoms of Fe3Al but weakens the interaction between Al and Fe.
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Keywords:
- alloying effects /
- first-principles /
- elastic property /
- electronic structure
[1] Liu C T, Lee E H, Mckamey C G 1989 Scr. Metall. 23 875
[2] Mckamey C G, Maziasz P J, Jones J W 1992 J. Mater. Res. 7 2089
[3] Mckamey C G, Liu C T 1990 Scr. Metall. 24 2119
[4] Jiang C, Sordelet D J, Gleeson B 2006 Scripta. Mater. 54 405
[5] Jimenez J A, Frommeyer G 1996 Mater. Sci. Eng. A 220 93
[6] Carleton R, George E P, Zee R H 1995 Intermetallics 3 433
[7] Zhong X P, Deng W, Tang Y S, Xiong L Y, Wang S H, Guo J T, Long Q W 1998 Acta. Phys. Sin. 47 1734 (in Chinese) [钟夏平, 邓文, 唐郁生, 熊良钺, 王淑荷, 郭建亭, 龙期威 1998 物理学报 47 1734]
[8] Levin L, Berner A, Ginzburg A, Katsman A 1995 High Temperature and Materials Science 34 19
[9] Wu R Q, Zhong L P, Chen L J, Freeman A J 1996 Phys. Rev. B 54 7084
[10] Fuks D, Dorfman S, Liubich V, Kutsenko L 2002 Int. J. Quantum Chem. 90 1478
[11] Kiv A, Fuks D, Dorfman S 2004 Mater. Sci. Eng. A 387-389 931
[12] Zhang W J, Sundar R S, Deevi S C 2004 Intermetallics 12 893
[13] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[14] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Vanderbilt D 1990 Phys. Rev. B 41 7892
[16] Pulay P 1980 Chem. Phys. Lett. 73 393
[17] Das G P, Rao B K, Jena P, Deevi S C 2002 Phys. Rev. B 66 184203
[18] Hsu L S, Wang Y K, Guo G Y, Lue C S 2002 Phys. Rev. B 66 205203
[19] Reddy B V, Sastry D H, Deevi S C, Khanna S N 2001 Phys. Rev. B 64 224419
[20] Born M 1942 Cambridge Phil. Soc. 36 82
[21] Hill R 1952 Proceedings of the Physical Society of London Section A 65 349
[22] Chen N X, Ge X J, Zhang W Q, Zhu F W 1998 Phys. Rev. B 57 14203
[23] Jhi S H, Ihm J, Louie S G, Cohen M L 1999 Nature 399 132
[24] Pugh S F 1954 Philos. Mag. 45 823
[25] Pettifor D G 1992 Mater. Sci. Technol. 8 345
[26] Chen J, Li Y, Shang J X, Xu H B 2009 Chin. Phys. Lett. 26 407101
[27] Li C B, Li M K, Yin D, Liu F Q, Fan X J 2005 Chin. Phys. 14 2287
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[1] Liu C T, Lee E H, Mckamey C G 1989 Scr. Metall. 23 875
[2] Mckamey C G, Maziasz P J, Jones J W 1992 J. Mater. Res. 7 2089
[3] Mckamey C G, Liu C T 1990 Scr. Metall. 24 2119
[4] Jiang C, Sordelet D J, Gleeson B 2006 Scripta. Mater. 54 405
[5] Jimenez J A, Frommeyer G 1996 Mater. Sci. Eng. A 220 93
[6] Carleton R, George E P, Zee R H 1995 Intermetallics 3 433
[7] Zhong X P, Deng W, Tang Y S, Xiong L Y, Wang S H, Guo J T, Long Q W 1998 Acta. Phys. Sin. 47 1734 (in Chinese) [钟夏平, 邓文, 唐郁生, 熊良钺, 王淑荷, 郭建亭, 龙期威 1998 物理学报 47 1734]
[8] Levin L, Berner A, Ginzburg A, Katsman A 1995 High Temperature and Materials Science 34 19
[9] Wu R Q, Zhong L P, Chen L J, Freeman A J 1996 Phys. Rev. B 54 7084
[10] Fuks D, Dorfman S, Liubich V, Kutsenko L 2002 Int. J. Quantum Chem. 90 1478
[11] Kiv A, Fuks D, Dorfman S 2004 Mater. Sci. Eng. A 387-389 931
[12] Zhang W J, Sundar R S, Deevi S C 2004 Intermetallics 12 893
[13] Hohenberg P, Kohn W 1964 Phys. Rev. B 136 864
[14] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15] Vanderbilt D 1990 Phys. Rev. B 41 7892
[16] Pulay P 1980 Chem. Phys. Lett. 73 393
[17] Das G P, Rao B K, Jena P, Deevi S C 2002 Phys. Rev. B 66 184203
[18] Hsu L S, Wang Y K, Guo G Y, Lue C S 2002 Phys. Rev. B 66 205203
[19] Reddy B V, Sastry D H, Deevi S C, Khanna S N 2001 Phys. Rev. B 64 224419
[20] Born M 1942 Cambridge Phil. Soc. 36 82
[21] Hill R 1952 Proceedings of the Physical Society of London Section A 65 349
[22] Chen N X, Ge X J, Zhang W Q, Zhu F W 1998 Phys. Rev. B 57 14203
[23] Jhi S H, Ihm J, Louie S G, Cohen M L 1999 Nature 399 132
[24] Pugh S F 1954 Philos. Mag. 45 823
[25] Pettifor D G 1992 Mater. Sci. Technol. 8 345
[26] Chen J, Li Y, Shang J X, Xu H B 2009 Chin. Phys. Lett. 26 407101
[27] Li C B, Li M K, Yin D, Liu F Q, Fan X J 2005 Chin. Phys. 14 2287
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