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
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
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