Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.physb.2009.04.032
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dc.titleFirst-principles calculations of elastic and thermo-physical properties of Al, Mg and rare earth lanthanide elements
dc.contributor.authorOuyang, Y.
dc.contributor.authorTao, X.
dc.contributor.authorZeng, F.
dc.contributor.authorChen, H.
dc.contributor.authorDu, Y.
dc.contributor.authorFeng, Y.
dc.contributor.authorHe, Y.
dc.date.accessioned2014-10-16T09:25:52Z
dc.date.available2014-10-16T09:25:52Z
dc.date.issued2009-08-01
dc.identifier.citationOuyang, Y., Tao, X., Zeng, F., Chen, H., Du, Y., Feng, Y., He, Y. (2009-08-01). First-principles calculations of elastic and thermo-physical properties of Al, Mg and rare earth lanthanide elements. Physica B: Condensed Matter 404 (16) : 2299-2304. ScholarBank@NUS Repository. https://doi.org/10.1016/j.physb.2009.04.032
dc.identifier.issn09214526
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/96647
dc.description.abstractThe elastic constants of the Al, Mg and rare earth (RE) lanthanide elements have been calculated at T=0 K by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The bulk moduli, shear moduli, Young's moduli and Poisson's ratio of poly-crystalline solid are estimated from the calculated elastic constants of single crystal. Based on the quasi-harmonic Debye model, the Debye temperature, heat capacity, Grüneisen parameter and linear thermal expansion coefficient are also estimated. The present calculated results are in reasonable agreement with the available experimental data and other theoretical results. The present calculation of elastic constants for Ce also indicates that the PAW potential (named "Ce_3"), for which one f electron is kept frozen in the core and hence fix the valency of Ce to three (Ce_3) does not yield good results for the elastic constants. Crown Copyright © 2009.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.physb.2009.04.032
dc.sourceScopus
dc.subjectDebye temperature
dc.subjectElastic constants
dc.subjectFirst-principles
dc.subjectHeat capacity
dc.subjectThermal expansion coefficient
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.1016/j.physb.2009.04.032
dc.description.sourcetitlePhysica B: Condensed Matter
dc.description.volume404
dc.description.issue16
dc.description.page2299-2304
dc.description.codenPHYBE
dc.identifier.isiut000268732700039
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