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 |
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页(从-至) | 4706-4711 |
页数 | 6 |
期刊 | Physica B: Condensed Matter |
卷 | 407 |
期 | 24 |
DOI | |
出版状态 | 已出版 - 15 12月 2012 |
已对外发布 | 是 |