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https://doi.org/10.3139/146.101686
DC Field | Value | |
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dc.title | First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3 (RE = Sc, Y, La-Lu) | |
dc.contributor.author | Tao, X. | |
dc.contributor.author | Ouyang, Y. | |
dc.contributor.author | Liu, H. | |
dc.contributor.author | Feng, Y. | |
dc.contributor.author | Du, Y. | |
dc.contributor.author | Jin, Z. | |
dc.date.accessioned | 2014-10-16T09:50:37Z | |
dc.date.available | 2014-10-16T09:50:37Z | |
dc.date.issued | 2008-06 | |
dc.identifier.citation | Tao, 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.issn | 18625282 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/98719 | |
dc.description.abstract | First-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.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.3139/146.101686 | |
dc.source | Scopus | |
dc.subject | Debye temperature | |
dc.subject | Elastic constants | |
dc.subject | First-principle | |
dc.subject | L12-Al3E | |
dc.type | Conference Paper | |
dc.contributor.department | PHYSICS | |
dc.description.doi | 10.3139/146.101686 | |
dc.description.sourcetitle | International Journal of Materials Research | |
dc.description.volume | 99 | |
dc.description.issue | 6 | |
dc.description.page | 582-588 | |
dc.identifier.isiut | 000257438200002 | |
Appears in Collections: | Staff Publications |
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