First-principles investigation on the structural and elastic properties of cubic-Fe2 TiAl under high pressures

doi:10.1088/1674-1056/22/8/087102

Abstract The structural, elastic, and thermodynamic properties of cubic-Fe₂TiAl under high temperatures and pressures are investigated by performing ab initio calculation and using the quasi-harmonic Debye model. Some ground state properties such as lattice constant, bulk modulus, pressure derivative of the bulk modulus, and elastic constants are in good agreement with the available experimental results and theoretical data. The thermodynamic properties of Fe₂TiAl such as thermal expansion coefficient, Debye temperature, and heat capacity in ranges of 0 K-1200 K and 0 GPa-250 GPa are also obtained. The calculation results indicate that the heat capacities at different pressures all increase with temperature increasing and are close to the Dulong-Petit limit at higher temperatures, Debye temperature decreases with temperature increasing, and increases with pressure rising. The cubic-Fe₂TiAl is stable mechanically under 250 GPa. Moreover, under lower pressure, thermal expansion coefficient rises rapidly with temperature increasing, and the increasing rate becomes slow at higher pressure.

Keywords: Fe₂TiAl first principles elastic constants thermodynamics properties

Received: 12 November 2012
Revised: 24 January 2013
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	62.20.Dc
	05.70.-a	(Thermodynamics)
	65.40.Ba	(Heat capacity)

Fund: Project supported by the Advanced Research Foundation, China (Grant No. 20100210).

Corresponding Authors: Liu Xian-Kun
E-mail: xiankunliu@126.com

Cite this article:

Liu Xian-Kun (刘显坤), Liu Cong (刘聪), Zheng Zhou (郑洲), Lan Xiao-Hua (兰晓华) First-principles investigation on the structural and elastic properties of cubic-Fe₂ TiAl under high pressures 2013 Chin. Phys. B 22 087102

[1]	Kim Y W 1994 Ordered Intermetallic Alloys 46 30
[2]	Froes F H, Suryanarayana C and Eliezer D 1992 J. Mater. Sci. 27 5113
[3]	Liu Y L, Liu L M, Wang S Q and Ye H Q 2007 Intermetallics 15 428
[4]	Liu Y L, Liu L M, Wang S Q and Ye H Q 2007 J. Alloys Compd. 440 287
[5]	Jiang C 2008 Acta Materialia 56 6224
[6]	Liu Y L, Li H, Zhang L, Wang S and Ye H Q 2011 Comput. Mater. Sci. 50 1467
[7]	Nishino Y, Kato M, Asano S, Soda K, Hayasaki M and Mizutani U 1997 Phys. Rev. Lett. 79 1909
[8]	Singh D J and Mazin I I 1998 Phys. Rev. B 57 14352
[9]	Weht R and Pickett W E 1998 Phys. Rev. B 58 6855
[10]	Song Y, Guo Z X and Yang R 2002 Journal of Light Metals 2 115
[11]	Guo H Z, Chen X R, Zhu J, Cai L C and Gao J 2005 Chin. Phys. Lett. 22 1764
[12]	Cheng X R, Wang Y J and Chang J 2007 Chin. Phys. Lett. 24 2642
[13]	Wang C L, Yu B H, Huo H L, Chen D and Sun H B 2009 Chin. Phys. B 18 1248
[14]	Liu X, Zhou X M and Zeng Z Y 2010 Chin. Phys. B 19 127103
[15]	Hao A M, Zhou T J, Zhu Y, Zhang X Y and Liu R P 2011 Chin. Phys. B 20 047103
[16]	Liu Z H and Shang J X 2012 Chin. Phys. B 21 016202
[17]	Rached H, Rached D, Rabah M, Khenata R and Reshak A H 2010 Physica B 405 3515
[18]	Hachemaoui M, Khenata R, Bouhemadou A, Bin-Omran S, Reshak A H, Seman F and Rached D 2010 Solid State Commun. 150 1869
[19]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 384
[20]	Kohn W and Sham L J 1965 Phys. Rev. A 140 1133
[21]	Perdew J P, Burke K and Emzerhof M 1996 Phys. Rev. Lett. 77 3865
[22]	Milan V, Winker B, White J A, Packard C J, Payne M C, Akhmatskaya E V and Nobes R H 2000 J. Quantum Chem. 77 895
[23]	Jorgensen J D, Hinks D G and Short S 2001 Phys. Rev. B 63 224522
[24]	Fu H Z, Teng M, Hong X H, Lu Y and Gao T 2010 Physica B 405 846
[25]	Murnaghan F D 1944 Proc. Natl. Acad. Soc. 30 5390
[26]	Buschow K H, van Engen J P G and Jongebreur R 1983 J. Magn. Magn. Mater. 38 1
[27]	Blanco M A, Francisco E, Luaña V 2004 Comput. Phys. Commun. 158 57
[28]	Blanco M A, Pendás A M, Francisco E, Recio J M, Franco R and Molec J 1996 Struct. Theochem. 368 245
[29]	Flórez M, Recio J M, Francisco E, Blanco M A and Martín P A 2002 Phys. Rev. B 66 144112
[30]	Francisco E, Recio J M, Blanco M A, Pendás A M and Costales A 1998 J. Phys. Chem. 102 1595
[31]	Hill R 1952 Proc. Phys. Soc. 65 349
[32]	Debye P 1912 Ann. Phys. 39 789
[33]	Petit A T and Dulong P L 1819 Ann. Phys. 10 395

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First-principles investigation on the structural and elastic properties of cubic-Fe₂ TiAl under high pressures

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