Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2023 Dec 23;17(1):93.
doi: 10.3390/ma17010093.

Influence of Mg Doping on the Structure and Mechanical Properties of Al2Cu Precipitated Phase by First-Principles Calculations

Jiyi Li  1 , Yan Huang  1 , Xuan Zhang  1 , Liang Zhang  1   2
Affiliations

Influence of Mg Doping on the Structure and Mechanical Properties of Al2Cu Precipitated Phase by First-Principles Calculations

Jiyi Li et al. Materials (Basel). .

Abstract

Al-Cu-Mg high-strength alloys are widely used in industrial production because of their excellent mechanical performance and good machining properties. In this study, first-principles calculations based on density functional theory were carried out to investigate the influence of Mg doping on the structural stability and mechanical properties of the Al2Cu (θ) precipitated phase in Al-Cu-Mg alloys. The results show that the structural stability, electronic structure, bulk modulus, mechanical anisotropy, and thermodynamic properties of the precipitated Al2CuMgX phase change with the concentration of Mg doping (X = 2, 4, 6, and 8). The cohesive energy calculation and electronic structure analysis show that Al2CuMg6 has a high structural stability. The criterion based on elastic constants indicates that Al2CuMg2, Al2CuMg4, and Al2CuMg8 have a brittle tendency and show strong anisotropy of mechanical properties, while Al2CuMg6 shows better comprehensive mechanical properties. The thermodynamic analysis results based on the quasi-harmonic Debye model show that the Al2CuMg6 precipitated phase has good stability at high temperatures and pressure.

Keywords: first-principles calculations; mechanical property; structural stability; thermodynamic.

PubMed Disclaimer

Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
(a) The crystal structure of the Al2Cu precipitated phase. (b) The crystal structure of supercell structure Al2Cu 2 × 2 × 2 supercell. Configuration of the doped phase: (c) Al2CuMg2. (d) Al2CuMg4. (e) Al2CuMg6. (f) Al2CuMg8.
Figure 2
Figure 2
Phonon spectrum calculation of (a) Al2CuMg2, (b) Al2CuMg4, (c) Al2CuMg6, and (d) Al2CuMg8.
Figure 3
Figure 3
Total and partial density of state of Al2Cu. The dashed line is the Fermi level.
Figure 4
Figure 4
Total and partial density of state of Al2CuMgX: (a) Al2CuMg2, (b) Al2CuMg4, (c) Al2CuMg6, and (d) Al2CuMg8. The dashed line is the Fermi level.
Figure 5
Figure 5
Three-dimensional diagram of Young’s modulus of the doped Al2Cu precipitated phase with different Mg concentrations: (a) Al2CuMg2, (b) Al2CuMg4, (c) Al2CuMg6, and (d) Al2CuMg8.
Figure 6
Figure 6
The relationship between energy and volume (E-V) curve of Al2CuMg6 phase.
Figure 7
Figure 7
Thermal expansion coefficient of Al2CuMg6 phase as a function of temperature at different pressures.
Figure 8
Figure 8
Heat capacity of Al2CuMg6 phase as a function of temperature at different pressures.
See this image and copyright information in PMC

Similar articles

See all similar articles

References

    1. Luo A. Essential Readings in Magnesium Technology. Springer International Publishing; Cham, Switzerland: 2000. Materials Comparison and potential applications of magnesium in automobiles; pp. 25–34.
    1. Zhang H., Shang S.L., Wang Y., Saengdeejing A., Chen L., Liu Z. First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17. Acta Mater. 2010;58:4012–4018. doi: 10.1016/j.actamat.2010.03.020. - DOI
    1. Du Y., Wang J., Zhao J.R., Schuster J.C., Weitzer F., Schmid-Fetzer R., Ohno M., Xu H., Liu Z., Shang S., et al. Reassessment of the Al-Mn system and a thermodynamic description of the Al-Mg-Mn system. Int. J. Mater. Res. 2007;98:855–871. doi: 10.3139/146.101547. - DOI
    1. Feng Z.G., Luo X., Chen Y.X., Chen N., Wu G. Surface severe plastic deformation induced solute and precipitate redistribution in an Al-Cu-Mg alloy. J. Alloys Compd. 2019;773:585–596. doi: 10.1016/j.jallcom.2018.09.226. - DOI
    1. Petrova A.N., Radziszewska H., Kaczmarek L., Klih M., Brodova I.G., Steglinski M. Influence of megaplastic deformation on the structure and hardness of Al–Cu–Mg alloy after aging. Phys. Met. Metallogr. 2016;117:1237–1244. doi: 10.1134/S0031918X16120103. - DOI

LinkOut - more resources