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Title: Ab initio calculation of the total energy and elastic properties of Laves phase C15 Al2RE (RE = Sc, Y, La, Ce-Lu)
Authors: Tao, X.
Ouyang, Y.
Liu, H.
Zeng, F.
Feng, Y. 
Du, Y.
Jin, Z.
Keywords: Ab initio
Debye-Grüneisen model
Formation enthalpy
Laves phase
Issue Date: Dec-2008
Citation: Tao, X., Ouyang, Y., Liu, H., Zeng, F., Feng, Y., Du, Y., Jin, Z. (2008-12). Ab initio calculation of the total energy and elastic properties of Laves phase C15 Al2RE (RE = Sc, Y, La, Ce-Lu). Computational Materials Science 44 (2) : 392-399. ScholarBank@NUS Repository.
Abstract: Ab initio calculations for the total energy and elastic properties of the C15-type Al2RE (RE = Sc, Y, Lanthanide) at T = 0 K have been performed by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The lattice constants, formation enthalpies, elastic constants, bulk modulus and its pressure derivatives of the C15-type Al2RE are obtained. Poisson's ratios, Young's modulus, shear modulus and the ratios of elastic anisotropy are also estimated in the present work. By using the Debye-Grüneisen model, the Debye temperatures, Grüneisen constants and the coefficients of thermal expansion at T = 300 K are obtained for the C15-type Al2RE. The present calculated results are in good agreement with reported experimental values and with other theoretical calculations available as well. © 2008.
Source Title: Computational Materials Science
ISSN: 09270256
DOI: 10.1016/j.commatsci.2008.03.036
Appears in Collections:Staff Publications

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