Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563201 | Computational Materials Science | 2008 | 8 Pages |
Abstract
Ab initio calculations for the total energy and elastic properties of the C15-type Al2RE (REÂ =Â Sc, Y, Lanthanide) at TÂ =Â 0Â 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 TÂ =Â 300Â 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.
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Authors
Xiaoma Tao, Yifang Ouyang, Huashan Liu, Fanjiang Zeng, Yuanping Feng, Yong Du, Zhanpeng Jin,