Thermodynamic assessment of the Al-C-Fe system

Zheng, Weisen; He, Shuang; Selleby, Malin; He, Yanlin; Lin, Li; Lu, Xiao-Gang; Ågren, John

doi:10.1016/j.calphad.2017.05.003

Cited by 47 publications

(28 citation statements)

References 58 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…They are thought to be unreliable in that the chemical reactions involved may not have been carried out to completion. Our calculated formation energy is close to some of the recent thermodynamic CALPHAD assessments [16,38], although it appears to disagree with the most recent value [19]. It is also in good agreement with the previous firstprinciples calculations within a few percent [17,20,40].…”

Section: Structure Of Stoichiometric θ-Al 13 Fesupporting

confidence: 64%

Intrinsic defects in and electronic properties ofθ-Al₁₃Fe₄: anab initioDFT study

2019

View full text Add to dashboard Cite

θ-Al 13 Fe 4 exhibits a rich variety of crystal physics. It contains twenty crystallographically different atomic species with a diversity of chemical coordination. An understanding of its structural and physical properties is a prerequisite for controlling its formation and its use. Here we investigate systematically the intrinsic defects in θ-Al 13 Fe 4 using a first-principles density-functional theory method. The calculations reveal that among the various intrinsic defects it is energetically favourable for Fe substitution of Al but on just three of the fifteen Al sites. This results in a new structural model, Al 68 Fe 24 ( ) ( ) ( ) Al, Fe Al, Fe Al, Fe 4 IX 2 VII 4 V (the Roman numerals represent the Al sites) which updates the thermodynamic model, currently in use, which is associated with the formation of vacancies on some of the Al sites. The calculations demonstrate that the addition of Fe induces magnetism which gives rise to clustering. The calculations provide the dependence of the lattice parameters on Fe concentration and explain the experimental data in the literature. The information obtained here provides insight into the formation and properties of θ-Al 13 Fe 4 and its role in the solidification of Al alloys, in determination of the microstructure and related mechanical properties of the products, and in catalysis for organic reactions.

show abstract

Section: Structure Of Stoichiometric θ-Al 13 Fesupporting

confidence: 64%

Intrinsic defects in and electronic properties ofθ-Al₁₃Fe₄: anab initioDFT study

2019

View full text Add to dashboard Cite

show abstract

“…It was found that their calculations deviate considerably from those reported in the literature [17,25,26] and those calculated by the present authors. [18] Therefore, the ab initio data by Ohtani et al [14] were not adopted in the present optimization. Fig.…”

Section: Experimental Information Of the Ternary Systemmentioning

confidence: 99%

“…In the present work, the j-carbide was described using a simplified ordinary sublattice model, i.e. (Al,Co) 3 (Al, Co) 1 (C,Va) 1 , compared to the complex five-sublattice partitioning model used in the Al-C-Fe [18] and Al-C-Mn [33] systems. Despite its simplicity, the present model is capable to describe the ordering of metallic atoms, i.e.…”

Section: J-carbidementioning

confidence: 99%

See 1 more Smart Citation

Thermodynamic Evaluation of the Co-Al-C System by Coupling Ab Initio Calculations and CALPHAD Approach

Zheng

Wang

et al. 2018

J. Phase Equilib. Diffus.

Self Cite

View full text Add to dashboard Cite

The ternary CoAl -C system was thermodynamically assessed using the CALPHAD method based on the critical review of all experimental information in the system. The j-carbide was described with a three-sublattice model (Al,Co) 3 (Al,Co) 1 (C,Va) 1. To support the assessment, the enthalpies of formation of all end-members of the j-carbide were studied by ab initio calculations. The solubility ranges of the carbon in the j-carbide, the aCo and the AlCo (B2) phases were well reproduced. The equilibria involving the liquid phase were reasonably described using the present set of thermodynamic parameters.

show abstract

“…In their thermodynamic model of selective oxidation, it was assumed that the local thermodynamic equilibrium was established between the oxide layer and metal ion diffusion layer during annealing process. In addition, the thermodynamic data were provided by the self-built database [10][11][12] and SSUB6, respectively. The oxide stability determined by P(O 2 ) corresponding to different Mn content could be calculated, as shown in Figure 7.…”

Section: Thermodynamic Calculation On the Formation Oxidesmentioning

confidence: 99%

Effect of Dew Point and Alloy Composition on Reactive Wetting of Hot Dip Galvanized Medium Manganese Lightweight Steel

Yang

Chen

et al. 2020

Coatings

Self Cite

View full text Add to dashboard Cite

For its application development, the medium manganese lightweight steel with 3 wt.% and 10 wt.% Mn contents was galvanized in continuous hot dip galvanizing (HDG) simulator and the process parameters on the production line were adopted. Combined with the experimental analysis and thermodynamic calculation, the effect of dew point and alloy composition on the reactive wetting of the steel was investigated. It was shown that MnO existed as a stable oxide for the medium Mn steel with 5 wt.% Al as long as Mn content exceeded 5.1 wt.%. The galvanizability of the steel with 10 wt.% Mn was deteriorated resulting from the formation of a thick and continuous external MnO layer, which had adverse effects on the wettability. MnO particles in the form of unstable phase can be found at the surface of 3Mn steel galvanized at dew point +10 °C. It distributed sparsely and the reactive wettability can be obtained by “bridging connection”, which mitigated the damage of external oxidation. Moreover, the lower dew point, the less tendency to form external oxide. Although the decrease of dew point to −30 °C had a certain benefit for coating quality, the galvanizing quality of 10Mn steel could not be improved due to the formation of a thick MnO layer. Therefore, the Mn content played a stronger role than dew point on the reactive wetting of hot dip galvanized medium manganese lightweight steel.

show abstract

Thermodynamic assessment of the Al-C-Fe system

Cited by 47 publications

References 58 publications

Intrinsic defects in and electronic properties ofθ-Al₁₃Fe₄: anab initioDFT study

Intrinsic defects in and electronic properties ofθ-Al₁₃Fe₄: anab initioDFT study

Thermodynamic Evaluation of the Co-Al-C System by Coupling Ab Initio Calculations and CALPHAD Approach

Effect of Dew Point and Alloy Composition on Reactive Wetting of Hot Dip Galvanized Medium Manganese Lightweight Steel

Contact Info

Product

Resources

About

Thermodynamic assessment of the Al-C-Fe system

Cited by 47 publications

References 58 publications

Intrinsic defects in and electronic properties ofθ-Al13Fe4: anab initioDFT study

Intrinsic defects in and electronic properties ofθ-Al13Fe4: anab initioDFT study

Thermodynamic Evaluation of the Co-Al-C System by Coupling Ab Initio Calculations and CALPHAD Approach

Effect of Dew Point and Alloy Composition on Reactive Wetting of Hot Dip Galvanized Medium Manganese Lightweight Steel

Contact Info

Product

Resources

About

Intrinsic defects in and electronic properties ofθ-Al₁₃Fe₄: anab initioDFT study

Intrinsic defects in and electronic properties ofθ-Al₁₃Fe₄: anab initioDFT study