Study of the Mechanical and Thermodynamic Properties on NiAl and Ni₃Al

Abstract:

The stuctural, elastic and thermodynamic properties of B2-NiAl and L1₂-Ni₃Al intermetallic compounds are systemically investigated. Using a first principle pseudopotential plane-wave method, several basic mechanical parameters of B2-NiAl and L1₂-Ni₃Al crystals, such as the equilibrium volume, the bulk modulus, the elastic constants, the Zener anisotropy factor, the Poisson’s ratio, the Young’s modulus and isotropic shear modulus are firstly calculated. And then the temperature dependence of the equilibrium volume, the bulk modulus, the thermal expansion coefficient, the heat capacity, the Debye temperature and the Grüneisen parameter are further evaluated in the framework of a quasi-harmonic Debye model. Finally, a special attention is paied on the mutual influence of pressure and temperature on mechenical and thermodynanic properties of B2-NiAl and L1₂-Ni₃Al intermetallic compounds in the range of 0-20 GPa and 0-1000 K.

• Periodical: Applied Mechanics and Materials (Volumes 584-586)
• Pages: 1256-1263
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.584-586.1256
• Online since: July 2014
• Authors: Yong He Deng
• Keywords: Elastic Properties, First Principles Calculation, Ni-Al Intermetallic Compounds, Pressure, Temperature, Thermodynamic Parameters

References

[1] R. Darolla J. Mater. Sci. Tchnol, 1994, 10, 157.

[2] T. Davenprot，L. Zhou，Trivisonc Phys. Rev. B, 1999，59, 3421.

[3] A. B. Kamara, A. J. Ardell and C. N. J. Wagner Metall. Mater. Trans. A, 1996, 27, 2888.

[4] F. X. Kayser and C. Stassis Phys. Status. Solidi. A Appl. Res., 1981, 64, 335.

[5] X. L. Hu, Y. Zhang, G. H. Lu, et al. Intermetallics, 2009, 17 358.

[6] S. V. Prikhodko, J. D. Carnes, D. G. Isaak, et al Metall. Mater. Trans. A Phys. Metall. Mater. Sci. 1999, 30, 2403.

[7] D. E. Kim, S. L. Shang and Z. K. Liu Intermetallics, 2010, 18, 1163.

[8] J. T. Guo, L. Z. Zhou and Z. G. Liu Acta. Metall. Sin. 1996, 9, 515.

[9] E. P. George, C. T. Liu and D. P. Pope Scripta Metallurgica et materialia, 1993, 28, 857.

[10] Y. Wang, Z. K. Liu and L. Q. Chen Acta. Materialia., 2004, 52, 2665.

[11] E. I. Isaev, A. I. Lichtenstein, Y. K. Vekilov, et al Solid State Communications, 2004, 129, 809–814.

[12] S. L. Shang, Y. Wang, D. E. Kim and Z. K. Liu Computational Materials Science, 2010, 47, 1040.

[13] G. Kresse and J. Furthmüller Phys. Rev. B, 1996, 54, 11 169.

[14] P. E. Blöuml Phys. Rev B: 1994, 50, 17953.

[15] J. P. Perdew and Y. Wang Phys. Rev. B, 1992, 45, 13244.

[16] H. J. Monkhorst and J. D. Pack Phys. Rev. B, 1976, 13, 5188.

[17] M. A. Blanco, E. Francisco and V. Luaña Comput. Phys. Commun., 2004, 158, 57.

[18] F. Peng, H. Z. Fu and X. D. Yang Solid State Commun., 2008, 145, 91.

[19] M. A. Blanco, A. M. Pendás, E. Francisco, et al J. Molec. Struct., 1996, 368, 245.

[20] F. D. Murnaghan, Proc. Natl. Acad. Sci. USA, 1944, 30, 244.

[21] J. W. Otto, J. K. Vassiliou and G. Frommeyer J. Mater. Res., 1997, 12, 3106.

[22] H. Z. Fu, X. F. Li, W. F. Liu, et al Intermetallics, 2011, 19, (1959).

[23] S. Stassis Phys. Stat. Socl. A, 1981, 64, 335.

[24] P. Ravindran, L. Fast, P. A. Korzhavyi et al J. Appl. Phys., 1998, 84, 4891.

[25] D. G. Pettifor Mater. Sci. Technol., 1992, 8, 345.

[26] J. Haines, J. M. Leger and G. Bocquillon Ann. Rev. Mater. Res., 2001, 31.

[27] K. Y. Chen, L. R. Zhao and R. John J. Phys D: Appl Phys, 2003, 36, 2725.

[28] C. L. Hsieh, W. H. Tuan and T. T. Wu J Europ Ceramic society. 2004, 24, 3789.