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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.
|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. https://doi.org/10.1016/j.commatsci.2008.03.036||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||URI:||http://scholarbank.nus.edu.sg/handle/10635/95705||ISSN:||09270256||DOI:||10.1016/j.commatsci.2008.03.036|
|Appears in Collections:||Staff Publications|
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