Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.ssc.2008.09.005
DC FieldValue
dc.titleElastic constants of B2-MgRE (RE =  Sc, Y, La-Lu) calculated with first-principles
dc.contributor.authorTao, X.
dc.contributor.authorOuyang, Y.
dc.contributor.authorLiu, H.
dc.contributor.authorFeng, Y.
dc.contributor.authorDu, Y.
dc.contributor.authorJin, Z.
dc.date.accessioned2014-10-16T09:22:52Z
dc.date.available2014-10-16T09:22:52Z
dc.date.issued2008-11
dc.identifier.citationTao, X., Ouyang, Y., Liu, H., Feng, Y., Du, Y., Jin, Z. (2008-11). Elastic constants of B2-MgRE (RE =  Sc, Y, La-Lu) calculated with first-principles. Solid State Communications 148 (7-8) : 314-318. ScholarBank@NUS Repository. https://doi.org/10.1016/j.ssc.2008.09.005
dc.identifier.issn00381098
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/96389
dc.description.abstractThe elastic properties of B2-MgRE (RE=Sc, Y, La-Lu) intermetallic compounds have been calculated at T = 0 K by using first principles within the generalized gradient approximation (GGA). The calculated equilibrium lattice constants and bulk modulus are in agreement with the available experimental values. And the polycrystalline shear moduli, Young's moduli, the ratio of bulk to shear modulus B/G are also estimated to insight the brittle/ductile behaviors of the B2-MgRE. The calculated results indicated that MgEu is the most brittle, and MgEr is the most ductile among the B2-MgRE alloys. The calculated polycrystalline shear modulus and Young's modulus shown that the RE additions can improve the elastic properties of B2-MgRE compounds. The density of states and charge densities distribution of the B2-MgRE under deformation are calculated. The characteristic of elastic constants of B2-MgRE are explained by the insight of electronic structures under deformation. © 2008.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.ssc.2008.09.005
dc.sourceScopus
dc.subjectA. Rare-earth intermetallics
dc.subjectC. Elastic properties
dc.subjectC. Electronic structure
dc.subjectE. First-principle
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1016/j.ssc.2008.09.005
dc.description.sourcetitleSolid State Communications
dc.description.volume148
dc.description.issue7-8
dc.description.page314-318
dc.description.codenSSCOA
dc.identifier.isiut000260907800014
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