Please use this identifier to cite or link to this item: https://doi.org/10.3139/146.101686
DC FieldValue
dc.titleFirst-principles calculations of the thermodynamic and elastic properties of the L12-based Al3 (RE = Sc, Y, La-Lu)
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.accessioned2014-10-16T09:50:37Z
dc.date.available2014-10-16T09:50:37Z
dc.date.issued2008-06
dc.identifier.citationTao, X., Ouyang, Y., Liu, H., Feng, Y., Du, Y., Jin, Z. (2008-06). First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3 (RE = Sc, Y, La-Lu). International Journal of Materials Research 99 (6) : 582-588. ScholarBank@NUS Repository. https://doi.org/10.3139/146.101686
dc.identifier.issn18625282
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/98719
dc.description.abstractFirst-principles calculations of the total energy and elastic properties of the L12-based Al3RE (RE = Sc, Y, Lanthanide) at T = 0 K are performed by using the projector aug-mented-wave method within the generalized gradient approximation. The lattice constants, formation enthalpies, elastic constants and bulk modulus of the L12-based Al3RE are obtained. Young's modulus, shear modulus and Pois-son's ratios are also estimated in the present work. By using the Debye-Griineisen model, the Debye temperatures, Grüneisen constants and the sound velocity are obtained for the L12-based Al3RE. All the calculated results are in good agreement with experimental values and other theoretical calculations available. © Carl Hanser Verlag GmbH & Co. KG.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.3139/146.101686
dc.sourceScopus
dc.subjectDebye temperature
dc.subjectElastic constants
dc.subjectFirst-principle
dc.subjectL12-Al3E
dc.typeConference Paper
dc.contributor.departmentPHYSICS
dc.description.doi10.3139/146.101686
dc.description.sourcetitleInternational Journal of Materials Research
dc.description.volume99
dc.description.issue6
dc.description.page582-588
dc.identifier.isiut000257438200002
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