Ab initio calculation of the total energy and elastic properties of Laves phase C15 Al2RE (RE = Sc, Y, La, Ce-Lu)

被引：49

作者：

Tao, Xiaoma ^{[2
]}

Ouyang, Yifang ^{[1
]}

Liu, Huashan ^{[2
]}

Zeng, Fanjiang ^{[1
]}

Feng, Yuanping ^{[3
]}

Du, Yong ^{[4
]}

Lin, Zhanpeng ^{[2
]}

机构：

[1] Guangxi Univ, Dept Phys, Nanning 530004, Peoples R China

[2] Cent S Univ, Sch Mat Sci & Engn, Changsha 410083, Hunan, Peoples R China

[3] Natl Univ Singapore, Dept Phys, Singapore 119260, Singapore

[4] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 44卷 / 02期

基金：

中国国家自然科学基金;

关键词：

Ab initio; Debye-Gruneisen model; Laves phase; Formation enthalpy;

D O I：

10.1016/j.commatsci.2008.03.036

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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-Gruneisen model, the Debye temperatures, Gruneisen 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. (C) 2008 Published by Elsevier B.V.

引用

页码：392 / 399

页数：8

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