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First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3RE (RE = Sc, Y, La–Lu)

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Published/Copyright: June 11, 2013
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International Journal of Materials Research
From the journal International Journal of Materials Research Volume 99 Issue 6

Abstract

First-principles calculations of the total energy and elastic properties of the L12-based Al3RE (RE = Sc, Y, Lanthanide) at T = 0 K are performed by using the projector augmented-wave method within the generalized gradient approximation. The lattice constants, formation enthalpies, elastic constants and bulk modulus of the L12-based Al3RE are obtained. Young's modulus, shear modulus and Poisson's ratios are also estimated in the present work. By using the Debye – Grüneisen model, the Debye temperatures, Grüneisen constants and the sound velocity are obtained for the L12-based Al3RE. All the calculated results are in good agreement with experimental values and other theoretical calculations available.

Keywords: First-principle; L12-Al3RE; Elastic constants; Debye temperature
* Correspondence address, Department of Physics, Guangxi University, 100 Daxue Road, Nanning, 530004, P. R. China. E-mail: Tel.: 86 771 323 2208 Fax: 86 771 323 7386

References

[1] H.Y.Hsieh, B.H.Toby, T.Egami, Y.He, S.J.Poon, G.J.Shiflet: J. Mater. Res.5 (1990) 2807.Search in Google Scholar

[2] H.Y.Hsieh, T.Egami, Y.He, S.J.Poon, G.J.Shiflet: J. Non-Crystal. Solids135 (1991) 248.Search in Google Scholar

[3] P.Rizzi, M.Baricco, S.Borace, L.Battezzati: Mater. Sci. Eng. A304–306 (2001) 574.Search in Google Scholar

[4] D.B.Miracle, O.N.Senkov: J. Non-Crystal. Solids319 (2003) 174.Search in Google Scholar

[5] K.F.Kelton, T.K.Croat, A.K.Gangopadhyay, L.Q.Xing, A.L.Greer, M.Weyland, X.Li, K.Rajan: J. Non-Crystal. Solids317 (2003) 71.Search in Google Scholar

[6] J.Antonowicz: J. Non-Crystal. Solids351 (2005) 2383.10.1016/j.jnoncrysol.2005.06.037Search in Google Scholar

[7] A.P.Shpak, V.N.Varyukhin, V.I.Tkatch, V.V.Maslov, Y.Y.Beygelzimer, S.G.Synkov, V.K.Nosenko, S.G.Rassolov: Mater. Sci. Eng. A425 (2006) 172.Search in Google Scholar

[8] H.W.Yang, J.Q.Wang: Scripta Mater.55 (2006) 359.Search in Google Scholar

[9] M.Yamaguchi, Y.Umakoshi, T.Yamane: Phil. Mag. A55 (1987) 301.Search in Google Scholar

[10] Y.Umakoshi, M.Yamaguchi, T.Yamane, T.Hirano: Phil. Mag. A58 (1988) 651.Search in Google Scholar

[11] C.L.Fu: J. Mater. Res.5 (1990) 971.10.1557/JMR.1990.0971Search in Google Scholar

[12] P.Villars, L.D.Calvert: Pearson's Handbook of Crystallographic Data for Intermetallic Phases, Vol. 1–4, ASM International, Materials Park (OH-USA) (1991).Search in Google Scholar

[13] P.E.Blöchl: Phys. Rev. B50 (1994) 17953.10.1103/PhysRevB.50.17953Search in Google Scholar

[14] G.Kresse, J.Joubert: Phys. Rev. B59 (1999) 1758.Search in Google Scholar

[15] G.Kresse, J.Furthmuller: Phys. Rev. B54 (1996) 11169.Search in Google Scholar

[16] G.Kresse, J.Furthmuller: Comput. Mater. Sci.6 (1996) 15.Search in Google Scholar

[17] J.P.Perdew, Y.Wang: Phys. Rev. B45 (1992) 13244.Search in Google Scholar

[18] J.P.Perdew, J.A.Chevary, S.H.Vosko, K.A.Jackson, M.R.Pederson, D.J.Singh, C.Fiolhais: Phys. Rev. B46 (1992) 6671.Search in Google Scholar

[19] H.J.Monkhorst, J.D.Pack: Phys. Rev. B13 (1972) 5188.Search in Google Scholar

[20] P.Vinet, J.H.Rose, J.Ferrante, J.R.Smith: J. Phys: Condens Matter1 (1989) 1941.10.1088/0953-8984/1/11/002Search in Google Scholar

[21] M.J.Mehl, B.M.Klein, D.A.Papaconstantopoulos, in: J.H.Westbrook, R.L.Fleischer (Ed.), Intermetallic Compounds: Principles and Applications, Vol. 1, Wiley, London (1994).Search in Google Scholar

[22] G.Cacciamania, P.Riani, G.Borzone, N.Parodi, A.Saccone, R.Ferro, A.Pisch, R.Schmid-Fetzer: Intermetallics7 (1999) 101.Search in Google Scholar

[23] J.C.Schuster, J.Bauer: J. Less-Common Met.109 (1985) 345.Search in Google Scholar

[24] E.E.Havinga, J.H.N.van Vucht, K.H.J.Buschow: Philips Res. Repts.24 (1969) 407.Search in Google Scholar

[25] J.F.Cannon, H.T.Hall: J. Less-Common Met.40 (1975) 313.Search in Google Scholar

[26] J.L.Moriarty, R.O.Gordon, J.E.Humphreys: Acta Crystallogr.19 (1965) 285.Search in Google Scholar

[27] T.I.Jones, L.R.Norlock, R.R.Boucher: J. Less-Common Met.5 (1963) 128.Search in Google Scholar

[28] J.H.N.van Vucht, K.H.J.Buschow: J. Less-Common Met.10 (1965) 98.Search in Google Scholar

[29] M.Asta, S.M.Foiles, A.A.Quong: Phys. Rev. B57 (1998) 11265.Search in Google Scholar

[30] X.G.Lu, Y.Wang, Calphad26 (2002) 555.10.1016/S0364-5916(02)80007-4Search in Google Scholar

[31] R.L.Snyder, Ph.D. Thesis, Iowa State University of Science and Technology, Ames, Iowa (1960) 46.Search in Google Scholar

[32] V.S.Timofeev, A.A.Turchanin, A.A.Zubkov, I.A.Tomilin: Thermochim. Acta299 (1997) 37.Search in Google Scholar

[33] S.H.Liu, Y.Du, H.L.Chen: Calphad30 (2006) 334.Search in Google Scholar

[34] M.C.Gao, A.D.Rollett, M.Widom: Phys. Rev. B75 (2007) 174120.Search in Google Scholar

[35] Y.F.Ouyang, B.W.Zhang, Z.P.Jin, S.Z.Liao: Z. Metallkd. (1996) 10.Search in Google Scholar

[36] R.W.Hyland, R.C.Stiffler: Scripta Metal. Mater.25 (1991) 473.Search in Google Scholar

[37] A.Pastural: J. Less-Common Met.90 (1983) 21.10.1016/0022-5088(83)90112-1Search in Google Scholar

[38] H.M.Ledbetter: J. Appl. Phys.44 (1973) 1451.10.1063/1.1662392Search in Google Scholar

[39] A.V.Hershey: J. Appl. Mech.21 (1954) 236.10.1115/1.4010899Search in Google Scholar

[40] V.L.Moruzzi, J.F.Janak, K.Schwarz: Phy. Rev. B37 (1988) 790.Search in Google Scholar

[41] Q.Chen, B.Sundman: Acta Mater.49 (2001) 947.Search in Google Scholar

[42] G.Grimvall: Thermophysical Properties of Materials, North-Holland, Amsterdam (1986).Search in Google Scholar

[43] O.L.Anderson, in: W.P.Mason (Ed.), Physical Acoustics, Vol. III-B, Academic, New York (1965) 43.Search in Google Scholar

[44] J.C.Slater: Introduction to Chemical Physics, McGraw-Hill, New York (1939).Search in Google Scholar

[45] S.F.Pugh: Phil. Mag.45 (1954) 823.10.1080/14786440808520496Search in Google Scholar

Received: 2007-11-15
Accepted: 2008-4-1
Published Online: 2013-06-11
Published in Print: 2008-06-01

© 2008, Carl Hanser Verlag, München

Articles in the same Issue

  1. Contents
  2. Contents
  3. Editorial
  4. 1st Sino-German Symposium on Computational Thermodynamics and Kinetics and their Applications to Solidification
  5. Basic
  6. First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3RE (RE = Sc, Y, La–Lu)
  7. From binary assessments to thermodynamic databases
  8. Construction of the Al–Ni–Si phase diagram over the whole composition and temperature ranges: thermodynamic modeling supported by key experiments and first-principles calculations
  9. Modeling rapid liquid/solid and solid/liquid phase transformations in Al alloys
  10. Multiphase/multicomponent modeling of solidification processes: coupling solidification kinetics with thermodynamics
  11. Molecular dynamics study of the hcp–bcc phase transformation in nanocrystalline zirconium
  12. Thermodynamic description of multi-component multi-phase alloys and its application to the solidification process
  13. Applied
  14. Phase-diagram-related problems in thermoelectric materials: Skutterudites as an example
  15. Phase equilibria of the Al–Ni–Zn system at 340°C
  16. Thermodynamic description of the Ce-Mg-Y and Mg-Nd-Y systems
  17. Experimental and theoretical study of the phase relations in the zinc-rich corner of the Zn–Fe–Cr system at 450°C
  18. Formation of primary TiN precipitates during solidification of microalloyed steels – Scheil versus DICTRA simulations
  19. ThermoCalc-based numerical computations for temperature, fraction of solid phase and composition couplings in alloy solidification
  20. Effect of yttrium addition on the glass forming ability of Co-based alloys
  21. Phase equilibria in the Y–Ti–Si system at 773 K
  22. DGM News
  23. Personal
https://doi.org/10.3139/146.101686
Keywords for this article
First-principle; L12-Al3RE; Elastic constants; Debye temperature

Articles in the same Issue

  1. Contents
  2. Contents
  3. Editorial
  4. 1st Sino-German Symposium on Computational Thermodynamics and Kinetics and their Applications to Solidification
  5. Basic
  6. First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3RE (RE = Sc, Y, La–Lu)
  7. From binary assessments to thermodynamic databases
  8. Construction of the Al–Ni–Si phase diagram over the whole composition and temperature ranges: thermodynamic modeling supported by key experiments and first-principles calculations
  9. Modeling rapid liquid/solid and solid/liquid phase transformations in Al alloys
  10. Multiphase/multicomponent modeling of solidification processes: coupling solidification kinetics with thermodynamics
  11. Molecular dynamics study of the hcp–bcc phase transformation in nanocrystalline zirconium
  12. Thermodynamic description of multi-component multi-phase alloys and its application to the solidification process
  13. Applied
  14. Phase-diagram-related problems in thermoelectric materials: Skutterudites as an example
  15. Phase equilibria of the Al–Ni–Zn system at 340°C
  16. Thermodynamic description of the Ce-Mg-Y and Mg-Nd-Y systems
  17. Experimental and theoretical study of the phase relations in the zinc-rich corner of the Zn–Fe–Cr system at 450°C
  18. Formation of primary TiN precipitates during solidification of microalloyed steels – Scheil versus DICTRA simulations
  19. ThermoCalc-based numerical computations for temperature, fraction of solid phase and composition couplings in alloy solidification
  20. Effect of yttrium addition on the glass forming ability of Co-based alloys
  21. Phase equilibria in the Y–Ti–Si system at 773 K
  22. DGM News
  23. Personal
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