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|Title:||First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3 (RE = Sc, Y, La-Lu)||Authors:||Tao, X.
|Issue Date:||Jun-2008||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||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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