Solvus boundaries of (meta)stable phases in the Al–Mg–Si system: First-principles phonon calculations and thermodynamic modeling

Zhang, H.; Wang, Y.; Shang, Shun‐Li; Ravi, C.; Wolverton, Chris; Chen, Lei; Liu, Zhe

doi:10.1016/j.calphad.2009.10.009

Cited by 38 publications

(19 citation statements)

References 49 publications

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“…Fig. 1 shows the solvus boundaries in the isopleth of 0.76 at% Si calculated using the database used in our simulations, where the experimental data were reproduced from the diagram reported by Zhang et al [27] and are represented with the markers (circles for fcc+ β'' phase region and triangle for fcc+ β' phase region). Reasonable agreement between the database calculation and the experimental measurement has been obtained, confirming the quality of the database.…”

Section: Interfacial Phase Compositionsmentioning

confidence: 99%

“…The interfacial phase compositions, * [27] was actually based on the COST507 database by adding the -Mg18Si10 -Mg5Si6. Thermodynamic properties of these metastable phases were calculated using first-principles simulations.…”

Section: Interfacial Phase Compositionsmentioning

confidence: 99%

“…This is due to its mathematical simplicity and convenient coupling with the CALPHAD database, enabling an efficient treatment of multi-scale, multi-component industrially significant problems [14][15][16][17][18][19][20][21][22][23][24][25]. It should be noted that the coupling of the KWN model with the thermodynamic databases developed in the CALPHAD research community is a scale-bridging feature as the databases could be established on the base of first principle calculations [27,28]. It has been pointed out by Kozeschnik et al that the coupling with the CALPHAD could bring the KWN approach's predictive power to a tuning parameter free level [29].…”

Section: Introductionmentioning

confidence: 99%

“…It should also be mentioned that rapid progress in the CALPHAD community on thermodynamic databases for metastable and stable phases, i.e. the work reported in [27,28] on Al-Mg-Si alloy system, enables the applications of the KWN model to industrial alloys.…”

Section: Introductionmentioning

confidence: 99%

“…The coupling of the extended model with the reported CALPHAD databases [27,28] will be implemented. Then the new model will be applied to predict the post-β'' microstructural evolution during over-ageing of Al-Mg-Si alloys.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Modeling over-ageing in Al-Mg-Si alloys by a multi-phase CALPHAD-coupled Kampmann-Wagner Numerical model

Tang

Marioara

et al. 2017

Acta Materialia

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The formation of the equilibrium precipitation phase during ageing treatment of Al-Mg-Si alloys is preceded by a series of metastable phases. Given inappropriate ageing time, higher ageing temperature or elevated temperature service condition, β'', the main hardening phase, would be replaced by the more stable metastable phases such as β', B', U1 and U2. The post-β'' microstructure evolution, called "over-ageing", leads to a steep drop in the hardness evolution curve. This paper aims to predict directly over-ageing in Al-Mg-Si alloys by extending a CALPHAD-coupled Kampmann-Wagner Numerical framework towards handling the coexistence of several types of stoichiometric particles of different phases. We demonstrate how the proposed modeling framework, calibrated with a limited amount of experimental measurement data, can aid in understanding the precipitation kinetics of a mix of different types particles.Simulation results will be presented for some earlier reported transmission electron microscopy measurements [1] to shed light on how the alloy composition and ageing treatment influence the post-β'' phase selection.

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Section: Interfacial Phase Compositionsmentioning

confidence: 99%

Section: Interfacial Phase Compositionsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Modeling over-ageing in Al-Mg-Si alloys by a multi-phase CALPHAD-coupled Kampmann-Wagner Numerical model

Tang

Marioara

et al. 2017

Acta Materialia

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Structure and thermodynamics of the key precipitated phases in the Al–Mg–Si alloys from first-principles calculations

et al. 2011

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Structural evolution, mechanical properties, and electronic structure of Al–Mg–Si compounds from first principles

Zhang

Wan

et al. 2015

J Mater Sci

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Nano-sized precipitates in Al-Mg-Si alloys can effectively increase the mechanical property of these alloys. However, nanoscale dimensions and orientation variations greatly impede the understanding of crystal structures and phase relations of precipitates. In this paper, the structural stability, mechanical, and electronic properties of twelve Al-Mg-Si compounds in Al-Mg-Si alloys are examined systematically using first-principles calculations. The calculated results of Mg 2 Si and MgAlSi agree well with the previous experimental and theoretical results. The Mg 4 Si 7 with P 1 symmetry, MgAl 2 Si 2 with C2/ m symmetry, and Mg 4 AlSi 3 with Pccn symmetry are identified as the more energetically and mechanically favorable phases suggested by our calculations. According to the predictions, MgSi 2 and MgAlSi exhibit higher bulk moduli, 73.1 and 67.7 GPa, due to the tightly bounding SiSi/Si-Al covalent networks.

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Solvus boundaries of (meta)stable phases in the Al–Mg–Si system: First-principles phonon calculations and thermodynamic modeling

Cited by 38 publications

References 49 publications

Modeling over-ageing in Al-Mg-Si alloys by a multi-phase CALPHAD-coupled Kampmann-Wagner Numerical model

Modeling over-ageing in Al-Mg-Si alloys by a multi-phase CALPHAD-coupled Kampmann-Wagner Numerical model

Structure and thermodynamics of the key precipitated phases in the Al–Mg–Si alloys from first-principles calculations

Structural evolution, mechanical properties, and electronic structure of Al–Mg–Si compounds from first principles

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