Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.commatsci.2006.12.001
Title: Ab initio calculations of mechanical and thermodynamic properties for the B2-based AlRE
Authors: Tao, X.
Ouyang, Y.
Liu, H.
Zeng, F.
Feng, Y. 
Jin, Z.
Keywords: Ab initio
AlRE
B2 structure
Elastic constants
Formation enthalpy
Issue Date: Aug-2007
Source: Tao, X., Ouyang, Y., Liu, H., Zeng, F., Feng, Y., Jin, Z. (2007-08). Ab initio calculations of mechanical and thermodynamic properties for the B2-based AlRE. Computational Materials Science 40 (2) : 226-233. ScholarBank@NUS Repository. https://doi.org/10.1016/j.commatsci.2006.12.001
Abstract: Ab initio calculations for the total energy and bulk properties of the B2-AlRE (RE = Sc, Y, lanthanide) have been performed at T = 0 K by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The lattice constant, formation enthalpy, density of states, elastic constants, bulk modulus and its pressure derivative are calculated. Poisson's ratios, Young's moduli, shear moduli and the ratios of elastic anisotropy are also estimated. The present results are in good agreement with the experimental values and other theoretical calculations available. © 2006 Elsevier B.V. All rights reserved.
Source Title: Computational Materials Science
URI: http://scholarbank.nus.edu.sg/handle/10635/95706
ISSN: 09270256
DOI: 10.1016/j.commatsci.2006.12.001
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