Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.commatsci.2009.08.003
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dc.titleFirst-principles calculations of mechanical and thermodynamic properties of the Laves C15-Mg2RE (RE = La, Ce, Pr, Nd, Pm, Sm, Gd)
dc.contributor.authorOuyang, Y.
dc.contributor.authorTao, X.
dc.contributor.authorChen, H.
dc.contributor.authorFeng, Y.
dc.contributor.authorDu, Y.
dc.contributor.authorLiu, Y.
dc.date.accessioned2014-10-16T09:25:54Z
dc.date.available2014-10-16T09:25:54Z
dc.date.issued2009-12
dc.identifier.citationOuyang, Y., Tao, X., Chen, H., Feng, Y., Du, Y., Liu, Y. (2009-12). First-principles calculations of mechanical and thermodynamic properties of the Laves C15-Mg2RE (RE = La, Ce, Pr, Nd, Pm, Sm, Gd). Computational Materials Science 47 (2) : 297-301. ScholarBank@NUS Repository. https://doi.org/10.1016/j.commatsci.2009.08.003
dc.identifier.issn09270256
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/96649
dc.description.abstractWe present a study of the energetics, elastic properties and electronic structures of the Laves C15-Mg2RE (RE = La, Ce, Pr, Nd, Pm, Sm, and Gd) through density functional theory (DFT). The calculated lattice constants are in good agreement with available experimental data and previously theoretical predictions. The formation enthalpies, elastic constants, bulk moduli, and pressure derivatives of the C15-type Mg2RE are predicted. Young's moduli, shear moduli, and anisotropic ratios of the C15-type Mg2RE are further estimated from the calculated single-crystal elastic constants. The present results indicate that the Young's modulus and anisotropic ratio of C15-Mg2RE are all less than those of B2-MgRE and D03-Mg3RE. The electronic densities of states and bonding charge densities have been discussed in details. The characteristic of mechanical properties has been explained from the point view of electronic structure. The present calculation indicates that C15-Mg2RE might be more ductile than B2-MgRE and D03-Mg3RE. © 2009.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.commatsci.2009.08.003
dc.sourceScopus
dc.subjectElastic constants
dc.subjectFirst principles
dc.subjectFormation enthalpy
dc.subjectLaves phase
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1016/j.commatsci.2009.08.003
dc.description.sourcetitleComputational Materials Science
dc.description.volume47
dc.description.issue2
dc.description.page297-301
dc.description.codenCMMSE
dc.identifier.isiut000273115500001
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