A grand-potential based phase-field approach for simulating growth of intermetallic phases in multicomponent alloy systems

Chatterjee, Sourav; Moelans, Nele

doi:10.1016/j.actamat.2021.116630

Cited by 16 publications

(3 citation statements)

References 52 publications

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“…Using the Helmholtz free energy as defined previously in the case of constant temperature and volume, the molar grand potential reduces to the chemical potential of the dependent component, i.e., ρ −1 0 Ω φ v = µ φ 1 , as noted by Chatterjee and Moelans [43]. The first term of Eq.…”

Section: Energy Dissipationmentioning

confidence: 99%

The thermodynamics of non-equilibrium interfaces during phase transformations in concentrated multicomponent alloys

et al. 2022

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Section: Energy Dissipationmentioning

confidence: 99%

The thermodynamics of non-equilibrium interfaces during phase transformations in concentrated multicomponent alloys

et al. 2022

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“…The parameters of a CALPHAD model are assessed based on experiments and first-principle calculated data and are stored in thermodynamic databases (TDB). Many approaches have been proposed to combine CALPHAD free energy models in PFM simulations [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23]. However, their applicability and efficiency depend on the CALPHAD Gibbs energy model.…”

Section: Graphical Abstract Introductionmentioning

confidence: 99%

Phase-field approach to simulate BCC-B2 phase separation in the AlnCrFe2Ni2 medium-entropy alloy

2022

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Phase separation is a relevant mode of transformation for microstructure development in multicomponent alloys. Its occurrence can drastically alter the composition landscape and lead to patterns, either beneficial or undesired to the alloy design. This phenomenon is reported commonly in the BCC phase region of AlCoCrFeNi high-entropy alloys and their cost-effective Co-free alternatives based on AlCrFeNi due to chemical ordering. To better understand this transformation, we employ a phase-field model with materials parameters obtained from the CALPHAD methodology. Microstructure simulations of phase separation are conducted for the BCC-B2 phase on the $$\mathrm {Al_{n}CrFe_{2}Ni_{2}}$$ Al n CrFe 2 Ni 2 alloy ($$\mathrm {n}$$ n is the stoichiometric coefficient). The free energy density is obtained from a CALPHAD sublattice model, in which the disordered BCC and ordered B2 phases are formulated as a single Gibbs free energy expression. The relation between the site fraction variables in the CALPHAD sublattice model and the mole fractions in the phase-field equations is provided via neural networks. The acquisition of training data on the equilibrium value of the site fractions is presented along with the training and validation procedure. The trained neural networks are combined with a finite-element framework and Cahn–Hilliard model to simulate the BCC-B2 phase separation at different compositions. Graphical Abstract

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“…Thus for quaternary or quinary alloys, the computational cost may become high. Another alternative is to precompute the thermodynamic and kinetic data for discrete compositions and store them in tables (Heulens, et al 2011;Chatterjee and Moelans 2021) for use in the PF model. However, a disadvantage for such method is that for multicomponent alloys (four, five, or more elements), the number of data points generated will be massive, which consequently increases the computational cost.…”

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confidence: 99%

Phase field simulations of FCC to BCC phase transformation in (Al)CrFeNi medium entropy alloys

et al. 2022

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Microstructure simulations for quaternary alloys are still a challenge, although it is of high importance for alloy development. This work presents a Phase field (PF) approach capable of resolving phase transformation in a multicomponent system with a simple and effective way to include the thermodynamic and kinetic information for such a complex system. The microstructure evolution during diffusional transformation between FCC and BCC phase at 700 °C for AlCrFeNi alloys was simulated, accounting for composition dependence and off-diagonal terms in the diffusion tensor. The reliability of the presented PF method is validated by comparing the 1-D simulation results with simulations by Diffusion Module (DICTRA) of Thermo-Calc Software. Additionally, 2-D PF simulations of precipitate growth and Ostwald ripening are performed for different alloy systems, and the coarsening behavior is compared. Results showed that thermodynamic and kinetic information is accurately described in the applied PF method. The simulation results show that the diffusion behavior is influenced evidently by variations in the amounts of the different elements in the system. These findings demonstrate the necessity of applying accurate thermodynamic and kinetic models to fully understand the complex interdiffusion behavior in high and medium entropy alloys.

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A grand-potential based phase-field approach for simulating growth of intermetallic phases in multicomponent alloy systems

Cited by 16 publications

References 52 publications

The thermodynamics of non-equilibrium interfaces during phase transformations in concentrated multicomponent alloys

The thermodynamics of non-equilibrium interfaces during phase transformations in concentrated multicomponent alloys

Phase-field approach to simulate BCC-B2 phase separation in the AlnCrFe2Ni2 medium-entropy alloy

Phase field simulations of FCC to BCC phase transformation in (Al)CrFeNi medium entropy alloys

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