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Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.commatsci.2008.03.036
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dc.titleAb initio calculation of the total energy and elastic properties of Laves phase C15 Al2RE (RE = Sc, Y, La, Ce-Lu)
dc.contributor.authorTao, X.
dc.contributor.authorOuyang, Y.
dc.contributor.authorLiu, H.
dc.contributor.authorZeng, F.
dc.contributor.authorFeng, Y.
dc.contributor.authorDu, Y.
dc.contributor.authorJin, Z.
dc.date.accessioned2014-10-16T09:14:52Z
dc.date.available2014-10-16T09:14:52Z
dc.date.issued2008-12
dc.identifier.citationTao, 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
dc.identifier.issn09270256
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/95705
dc.description.abstractAb 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.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.commatsci.2008.03.036
dc.sourceScopus
dc.subjectAb initio
dc.subjectDebye-Grüneisen model
dc.subjectFormation enthalpy
dc.subjectLaves phase
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1016/j.commatsci.2008.03.036
dc.description.sourcetitleComputational Materials Science
dc.description.volume44
dc.description.issue2
dc.description.page392-399
dc.description.codenCMMSE
dc.identifier.isiut000261731700026
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