INVESTIGATION ON EFFECTS OF ALLOYING ON OXIDATION RESISTANCE OF&gamma;-TiAl BY USING &nbsp;FIRST PRINCIPLE

PING Faping; HU Qingmiao; YANG Ru

doi:10.3724/SP.J.1037.2012.00694

Acta Metall Sin >

2013 , Vol. 29 >Issue 4: 385 - 390

DOI: https://doi.org/10.3724/SP.J.1037.2012.00694

INVESTIGATION ON EFFECTS OF ALLOYING ON OXIDATION RESISTANCE OFγ_-TiAl BY USING FIRST PRINCIPLE

PING Faping ,
HU Qingmiao ,
YANG Ru

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Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang

Received date: 2012-11-21

Revised date: 2013-01-09

Online published: 2013-04-11

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Abstract

The oxidation energies of Al₂O₃ and TiO₂ containing different transition metal alloying elements were calculated by using a first_-principles plane_-wave pseudoptential method, the effect of alloying on the relative stabilities of Al₂O₃ and TiO₂ was also analyzed. The results showed that almost all the alloying elements increased the oxidation energies of Al₂O₃ and TiO₂, i.e., destabilized both Al₂O₃ and TiO₂. Comparing the oxidation energies of Al₂O₃ and TiO₂, it was foud that, W, Mo, Re, Nb, etc., decreased significantly the stabilities of Al₂O₃ relative to that of TiO₂, indicating that these alloying elements may hamper efficiently the inner oxidation of Al in the γ-TiAl matrix so as to increase the high_-temperature oxidation resistance of γ-TiAl.

Key words： first principle; γ-TiAl, alloying; oxidation energy; relative stability; internal oxidation

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PING Faping , HU Qingmiao , YANG Ru . INVESTIGATION ON EFFECTS OF ALLOYING ON OXIDATION RESISTANCE OFγ_-TiAl BY USING FIRST PRINCIPLE[J]. Acta Metall Sin, 2013 , 29(4) : 385 -390 . DOI: 10.3724/SP.J.1037.2012.00694

References

[1] Clemens H, Kestler H. Adv Eng Mater, 2000; 2: 551

[2] Kim Y W. JOM, 1989; 41: 24

[3] Subramanian P R, Mendiratta M G, Dimiduk D M, Stucke M A. Mater Sci Eng, 1997; A239_-240: 1

[4] Becker S, Rahmel A, Schorr M, Schutze M. Oxid Met, 1992; 38: 425

[5] Brady M, Brindley W, Smialek J, Locci I. JOM, 1996; 48: 46

[6] Niewolak L, Shemet V, Gil A, Singheiser L, Quadakkers J W. Adv Eng Mater, 2001; 3: 496

[7] Haanappel V A C, Sunderkotter J D, Stroosnijder M F. Intermetallics, 1999; 7: 529

[8] Nickel H, Zheng N X, Elschner A, Quadakkers W J. Mikrochim Acta, 1995; 119: 23

[9] Perkins R A, Chiang K T, Meier G H. Scr Metall, 1987; 21: 1505

[10] Shida Y, Anada H. Mater Trans JIM, 1994; 35: 623

[11] Shida Y, Anada H. Oxid Met, 1996; 45: 197

[12] Shida Y, Anada H. Corros Sci, 1993; 35: 945

[13] Wang F H, Tang Z L, Wu W T. Oxid Met, 1997; 48: 381

[14] Taniguchi S, Shibata T. Intermetallics, 1996; 4: S85

[15] Li H, Liu L M, Wang S Q, Ye H Q. Acta Metall Sin, 2006; 42: 897

(李虹, 刘利明, 王绍青, 叶恒强. 金属学报, 2006; 42: 897)

[16] Li H, Wang S Q, Ye H Q. J Mater Sci Technol, 2009; 25: 569

[17] Liu S Y, Shang J X, Wang F H, Liu S Y, Yue Z, Xu H B. Phys Rev, 2009; 80B: 085414

[18] Liu S Y, Shang J X, Wang F H, Yue Z. Phys Rev, 2009; 79B: 075419

[19] Liu S Y, Shang J X, Wang F H, Yue Z. J Physics: Condens Matter, 2009; 21: 225005

[20] Luthra K L. Oxid Met, 1991; 36: 475

[21] Rahmel A, Spencer P J. Oxid Met, 1991; 35: 53

[22] Kresse G, Furthmuller J. Phys Rev, 1996; 54B: 11169

[23] Kresse G, Furthmuller J. Comput Mater Sci, 1996; 6: 15

[24] Blochl P E. Phys Rev, 1994; 50B: 17953

[25] Kresse G, Joubert D. Phys Rev, 1999; 59B: 1758

[26] Perdew J P, Burke K, Ernzerhof M. Phys Rev Lett, 1996; 77: 3865

[27] He J, Behera R K, Finnis M W, Li X, Dickey E C, Phillpot S R, Sinnott S B. Acta Mater, 2007; 55: 4325

[28] Li X, Finnis M W, He J, Behera R K, Phillpot S R, Sinnott S B, Dickey E C. Acta Mater, 2009; 57: 5882

[29] Abrahams S C, Bernstei J L. J Chem Phys, 1971; 55: 3206

[30] Matsunaga K, Tanaka T, Yamamoto T, Ikuhara Y. Phys Rev, 2003; 68B: 085110

[31] Boettger J C. Phys Rev, 1997; 55B: 750

[32] Damour H, Schiferl D, Denner W, Schulz H, Holzapfel W B. J Appl Phys, 1978; 49: 4411

[33] Li M S. High Temperature Corrosion of Metals. Beijing: Metallurgical Industry Press, 2001: 11

(李美栓. 金属的高温腐蚀. 北京: 冶金工业出版社, 2001: 11)

[34] Wang L, Maxisch T, Ceder G. Phys Rev, 2006; 73B: 195107

[35] Martinez J I, Hansen H A, Rossmeisl J, Norskov J K. Phys Rev, 2009; 79B: 045120

[36] Sousa C, Illas F. Phys Rev, 1994; 50B: 13974

[37] Marquez A M, Plata J J, Ortega Y, Sanz J F. J Phys Chem, 2011; 115C: 16970

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