Article ID Journal Published Year Pages File Type
1563201 Computational Materials Science 2008 8 Pages PDF
Abstract
Ab initio calculations for the total energy and elastic properties of the C15-type Al2RE (RE = Sc, Y, Lanthanide) at T = 0 K have been performed by using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The lattice constants, formation enthalpies, elastic constants, bulk modulus and its pressure derivatives of the C15-type Al2RE are obtained. Poisson's ratios, Young's modulus, shear modulus and the ratios of elastic anisotropy are also estimated in the present work. By using the Debye-Grüneisen model, the Debye temperatures, Grüneisen constants and the coefficients of thermal expansion at T = 300 K are obtained for the C15-type Al2RE. The present calculated results are in good agreement with reported experimental values and with other theoretical calculations available as well.
Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
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