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

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

中国物理B ›› 2013, Vol. 22 ›› Issue (8): 87102-087102.doi: 10.1088/1674-1056/22/8/087102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

刘显坤, 刘聪, 郑洲, 兰晓华

Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China

收稿日期:2012-11-12 修回日期:2013-01-24 出版日期:2013-06-27 发布日期:2013-06-27
基金资助:
Project supported by the Advanced Research Foundation, China (Grant No. 20100210).

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

Liu Xian-Kun (刘显坤), Liu Cong (刘聪), Zheng Zhou (郑洲), Lan Xiao-Hua (兰晓华)

Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China

Received:2012-11-12 Revised:2013-01-24 Online:2013-06-27 Published:2013-06-27
Contact: Liu Xian-Kun E-mail:xiankunliu@126.com
Supported by:
Project supported by the Advanced Research Foundation, China (Grant No. 20100210).

摘要/Abstract

摘要： 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.

关键词: Fe₂TiAl, first principles, elastic constants, thermodynamics properties

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.

Key words: Fe₂TiAl, first principles, elastic constants, thermodynamics properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

05.70.-a (Thermodynamics) 65.40.Ba (Heat capacity)

刘显坤, 刘聪, 郑洲, 兰晓华. First-principles investigation on the structural and elastic properties of cubic-Fe₂ TiAl under high pressures[J]. 中国物理B, 2013, 22(8): 87102-087102.

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[J]. Chin. Phys. B, 2013, 22(8): 87102-087102.

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

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

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