Abstract
By means of first-principles calculations, we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium. The lattice parameters, elastic constants, bulk moduli, shear moduli, Young’s moduli and anisotropic parameter of these solid solutions have been calculated and analyzed. The nearest-neighbor distance between Mg and the REEs is also analyzed to explore the correlation with the bulk moduli. The results show that the 4f-electrons and atomic radii play an important role in the strengthening process. The anomalies of the lattice parameters and mechanical properties at Eu and Yb are due to the half-filled and full-filled 4f-electron orbital states. Finally, the increase of directional bonding character near the alloying elements may account for the anisotropy and brittleness of these magnesium alloys.
Article PDF
Similar content being viewed by others
References
Maruyama K, Suzuki M, Sato H. Creep strength of magnesium-based alloys. Metall Mater Trans A, 2002, 33: 875–882
Suzuki M, Kimura T, Koike J, et al. Effects of zinc on creep strength and deformation substructures in Mg-Y alloy. Mater Sci Eng A, 2004, 387: 706–709
Gao X, He S M, Zeng X Q, et al. Microstructure evolution in a Mg-15Gd-0.5Zr (wt.%) alloy during isothermal aging at 250°C. Mater Sci Eng A, 2006, 431: 322–327
Mordike B L, Ebert T. Magnesium: Properties-applications-potential. Mater Sci Eng A, 2001, 302: 37–45
Sutton P M. The variation of the elastic constants of crystalline aluminum with temperature between 63 K and 773 K. Phys Rev, 1953, 91: 816–821
Labusch R. On the electronic states at dislocations in germanium. Phys Stat Sol A, 1972, 9: 455–468
Fleischer R L. Solution hardening. Acta Metall, 1961, 9: 996–1000
Akhtar A, Teghtsoonian E. Substitutional solution hardening of magnesium single crystal. Philos Mag, 1972, 25: 897–916
Akhtar A, Teghtsoonian E. Solid solution strengthening of magnesium single crystals-(ii) The effect of solute on the ease of prismatic slip. Acta Metall, 1969, 17: 1351–1356
Gao L, Chen R S, Han E H. Microstructure and strengthening mechanisms of a cast Mg-1.48Gd-1.13Y-0.16Zr (at.%) alloy. J Mater Sci, 2009, 44: 4443–4454
Miura S, Imagawa S, Toyoda T, et al. Effect of rare-earth elements Y and Dy on the deformation behavior of Mg alloy single crystals. Mater Trans, 2008, 49: 952–956
Kresse G, Hafner J. Ab initio molecular dynamics for open-shell transition metals. Phys Rev B, 1993, 48: 13115–13118
Kresse G, Hafner J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys Rev B, 1994, 49: 14251–14269
Perdew J P, Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B, 1992, 45: 13244–13249
Sun Z, Ahuja R, Li S, et al. Structure and bulk modulus of M2AlC (M=Ti, V, and Cr). Appl Phys Lett, 2003, 83: 899–901
Barma M. Gaussian smearing of spin weight functions in models of phase transitions. J Phys A, 1983, 16: L745–L750
Fast L, Wills J M, Johansson B, et al. Elastic constants of hexagonal transition metals: Theory. Phys Rev B, 1995, 51: 17431–17438
Burr C R, Pirich R G. Crystalline fields in dilute rare earth-magnesium alloys. J Low Temp Phys, 1975, 21: 179–189
Sa B, Zhou J, Sun Z. Electronic mechanism of shear modulus enhancement in rare earth intermetallics Yb1−x TmxAl3. Intermetallics, 2011, 19: 1020–1023
Sa B, Zhou J, Sun Z. First-principles investigations on phase stability and electronic structures of Yb1−x MxAl3 (M=Ho, Er and Tm) alloys. Intermetallics, 2010, 12: 2394–2398
Wazzan A R, Robinson L B. Elastic constants of magnesium-lithium alloys. Phys Rev, 1967, 155: 586–594
Born M, Huang K. Dynamical Theory of Crystal Lattices. New York: Oxford University Press, 1962
Counts W A, Friák M, Raabe D, et al. Using ab initio calculations in designing bcc Mg-Li alloys for ultra-lightweight applications. Acta Mater, 2009, 32: 69–76
Cohen M L. Calculation of bulk moduli of diamond and zinc-blende solids. Phys Rev B, 1985, 32: 7988–7991
Pugh S F. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos Mag, 1954, 45: 823–843
Becke A D, Edgecombe K E. A simple measure of electron localization in atomic and molecular systems. J Chem Phys, 1990, 92: 5397–5403
Miao N, Sa B, Zhou J, et al. Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials. Comput Mater Sci, 2011, 50: 1559–1566
Author information
Authors and Affiliations
Corresponding author
Additional information
This article is published with open access at Springerlink.com
Rights and permissions
This article is published under an open access license. Please check the 'Copyright Information' section either on this page or in the PDF for details of this license and what re-use is permitted. If your intended use exceeds what is permitted by the license or if you are unable to locate the licence and re-use information, please contact the Rights and Permissions team.
About this article
Cite this article
Lü, Z., Zhou, J., Sun, Z. et al. Effect of rare earth elements on the structures and mechanical properties of magnesium alloys. Chin. Sci. Bull. 58, 816–820 (2013). https://doi.org/10.1007/s11434-012-5617-x
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11434-012-5617-x