Please use this identifier to cite or link to this item:
https://doi.org/10.3139/146.101686
Title: | First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3 (RE = Sc, Y, La-Lu) |
Authors: | Tao, X. Ouyang, Y. Liu, H. Feng, Y. Du, Y. Jin, Z. |
Keywords: | Debye temperature Elastic constants First-principle L12-Al3E |
Issue Date: | Jun-2008 |
Source: | 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 |
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. |
Source Title: | International Journal of Materials Research |
URI: | http://scholarbank.nus.edu.sg/handle/10635/98719 |
ISSN: | 18625282 |
DOI: | 10.3139/146.101686 |
Appears in Collections: | Staff Publications |
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