Dataset Information

First-Principles Study on Structure and Stability of GP Zones in Al-Mg-Si(-Cu) Alloy.

ABSTRACT: Nanostructured Guinier-Preston (GP) zones are critical for the strength of Al-Mg-Si(-Cu) aluminum alloys. However, there are controversial reports about the structure and growth mechanism of GP zones. In this study, we construct several atomic configurations of GP zones according to the previous research. Then first-principles calculations based on density functional theory were used to investigate the relatively stable atomic structure and GP-zones growth mechanism. The results show that on the (100) plane, GP zones consist of {MgSi} atomic layers without Al atoms, and the size tends to grow up to 2 nm. Along the (100) growth direction, even numbers of {MgSi} atomic layers are more energetically favorable and there exist Al atomic layers to relieve the lattice strain. {MgSi}₂Al₄ is the most energetically favorable GP-zones configuration, and the substitution sequence of Cu atoms in {MgSi}₂Al₄ during the aging process is Al → Si → Mg. The growth of GP zones is accompanied by the increase in Mg and Si solute atoms and the decrease in Al atoms. Point defects, such as Cu atoms and vacancies, exhibit different occupation tendencies in GP zones: Cu atoms tend to segregate in the Al layer near the GP zones, while vacancies tend to be captured by the GP zones.

SUBMITTER: Su Y

PROVIDER: S-EPMC10254046 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature

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First-Principles Study on Structure and Stability of GP Zones in Al-Mg-Si(-Cu) Alloy.

Su Yue Y He Shaozhi S Wang Jiong J Zhang Donglan D Wu Qing Q

Materials (Basel, Switzerland) 20230523 11

Nanostructured Guinier-Preston (GP) zones are critical for the strength of Al-Mg-Si(-Cu) aluminum alloys. However, there are controversial reports about the structure and growth mechanism of GP zones. In this study, we construct several atomic configurations of GP zones according to the previous research. Then first-principles calculations based on density functional theory were used to investigate the relatively stable atomic structure and GP-zones growth mechanism. The results show that on the ...[more]

PMID: 37297031

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Project description:Al-Mg-Si series aluminum alloy is a heat-treatment-strengthened alloy. Research on the impact resistance of Al-Mg-Si series aluminum alloy is of great significance to expand its application in engineering. Taking 6082-T6 aluminum alloy as the concrete research object, using the split Hopkinson pressure bar (SHPB) device, the dynamic mechanical response of the material under different temperatures and average strain rates was studied, and the service performance of the material under extreme conditions was determined. The absolute temperature rise was introduced to optimize the existing constitutive model. The results show that when the environment temperature is 298.15~473.15 K under high-speed impact, the internal thermal softening effect of the material is dominant in the competition with the work hardening, resulting in a decrease in the flow stress of the material. Through the analysis of the real stress-strain curve, it was found that the elastic modulus of the material was negatively correlated with the strain rate, negatively correlated with the temperature, and showed an obvious temperature-softening effect. Yield strength was negatively correlated with temperature and positively correlated with strain rate, which showed an obvious strain rate hardening effect. Based on SEM microscopic analysis, it was found that under given conditions, adiabatic shear bands appeared in some samples, and their internal structures demonstrated obvious change. It was judged that when high-speed impact occurs, cracks are induced at the shear bands, and the cracks will continue to develop along the adiabatic shear bands, resulting in many oblique cracks which will gradually become larger and eventually lead to material failure. Finally, based on the model, the strain rate and temperature softening terms were improved, and a rise in adiabatic temperature rise was introduced. The improved model can better describe the strain rate effect of the material and accurately describe its flow stress. It provides a theoretical basis for the engineering application of materials.

Dataset Information

First-Principles Study on Structure and Stability of GP Zones in Al-Mg-Si(-Cu) Alloy.

Publications

First-Principles Study on Structure and Stability of GP Zones in Al-Mg-Si(-Cu) Alloy.

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