期刊论文

Zhang, J.

英文

Solid State Communications

0038-1098

2012

152

23

2100-2104

10.1016/j.ssc.2012.09.003

Using first-principles calculations method based on density functional theory (DFT), the structural, elastic and electronic properties of θ (Al2Cu) and S (Al2CuMg) strengthening precipitates in Al–Cu–Mg series alloys are systematically investigated. The main conclusions are summarized as the following:

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Using first-principles calculations based on density functional theory (DFT), the structural, elastic and electronic properties of two typical strengthening precipitates, namely θ(Al2Cu) and S (Al 2CuMg), in Al-Cu-Mg series alloys are investigated. The optimized structural parameters including lattice constants and atomic coordinates are in good agreement with experimental values. The calculated cohesive energies and formation enthalpies show that θphase exhibits a higher structural stability relative to S phase, while the latter presents a stronger alloying ability relative to the...