Please use this identifier to cite or link to this item:
|Title:||Ab initio calculations of mechanical and thermodynamic properties for the B2-based AlRE|
|Citation:||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|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on May 20, 2018
WEB OF SCIENCETM
checked on Apr 18, 2018
checked on May 18, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.