First-principles investigation of the elastic and electronic properties of the binary intermetallics in the Al-La alloy system

Zhi Sheng Nong, Jing Chuan Zhu, Xia Wei Yang, Yong Cao, Zhong Hong Lai, Yong Liu

科研成果: 期刊稿件文章同行评审

12 引用 (Scopus)

摘要

The structural, elastic and electronic properties of Al 2La, AlLa 3 and Al 3La binary intermetallics in the Al-La alloy system were investigated using the first-principles method. The calculated lattice constants were consistent with the experimental values. Formation enthalpy and cohesive energy showed that the studied Al 2La, AlLa 3 and Al 3La all have a higher structural stability, and the alloying ability of Al 2La and Al 3La is stronger than that of AlLa 3. The single-crystal elastic constants (C ij) as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio υ and anisotropy value A) were calculated by the Voigt-Reuss-Hill (V-R-H) approximations, and the relationship of these elastic parameters between Al 2La, AlLa 3 and Al 3La phases were discussed in detail. The results showed that Al 2La and Al 3La which are anisotropic materials are absolutely brittle, while the isotropic AlLa 3 is slightly ductile. Finally, the electronic density of states (DOS) was also calculated to reveal the underlying mechanism of structural stability.

源语言英语
页(从-至)4706-4711
页数6
期刊Physica B: Condensed Matter
407
24
DOI
出版状态已出版 - 15 12月 2012
已对外发布

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