Effects of alloying elements on elastic properties of Al by first-principles calculations
The effects of alloying elements (Co, Cu, Fe, Ge, Hf, Mg, Mn, Ni, Si, Sr, Ti, V, Y, Zn, and Zr) on elastic properties of Al have been investigated using first-principles calculations within the generalized gradient approximation. A supercell consisting of 31 Al atoms and one solute atom is...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
University of Belgrade, Technical Faculty, Bor
2014-01-01
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| Series: | Journal of Mining and Metallurgy. Section B: Metallurgy |
| Subjects: | |
| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-5339/2014/1450-53391400002W.pdf |
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| Summary: | The effects of alloying elements (Co, Cu, Fe, Ge, Hf, Mg, Mn, Ni, Si, Sr, Ti,
V, Y, Zn, and Zr) on elastic properties of Al have been investigated using
first-principles calculations within the generalized gradient approximation.
A supercell consisting of 31 Al atoms and one solute atom is used. A good
agreement is obtained between calculated and available experimental data.
Lattice parameters of the studied Al alloys are found to be depended on
atomic radii of solute atoms. The elastic properties of polycrystalline
aggregates including bulk modulus (B), shear modulus (G), Young’s modulus
(E), and the B/G ratio are also determined based on the calculated elastic
constants (cij’s). It is found that the bulk modulus of Al alloys decreases
with increasing volume due to the addition of alloying elements and the bulk
modulus is also related to the total molar volume (Vm) and electron density
(nAl31x) with the relationship of nAl31x=1.0594+0.0207√B/Vm. These results
are of relevance to tailor the properties of Al alloys. |
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| ISSN: | 1450-5339 |