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

Christopher A. Hareland; Gildas Guillemot; Charles André Gandin; Peter W. Voorhees

doi:10.1016/j.actamat.2022.118407

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

Christopher A. Hareland^*, Gildas Guillemot, Charles André Gandin, Peter W. Voorhees

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

Abstract

A unified thermodynamic description of moving non-equilibrium interfaces is developed for both solid/solid and solid/liquid transformations. The theory is applicable to concentrated multicomponent alloys where diffusion is possible in both phases or in just the parent phase, and where energy is dissipated due to solute drag. To be consistent with energy dissipation, we find that solute drag affects both the velocity of the interface and distribution coefficients for the compositions of the two phases at the interface. In the limit of binary alloy solidification, the theory predicts significant changes in the interfacial compositions from that given by the equilibrium phase diagram at velocities commonly found during additive manufacturing. Since the distribution coefficient is affected by solute drag, the solute-trapping behavior observed in molecular dynamics simulations implies that the interfacial diffusivity lies between the diffusivity of the bulk solid and liquid. A comparison to past work on non-equilibrium interfaces during solid/solid and solid/liquid phase transformations is also given.

Original language	English (US)
Article number	118407
Journal	Acta Materialia
Volume	241
DOIs	https://doi.org/10.1016/j.actamat.2022.118407
State	Published - Dec 2022

Funding

CAH acknowledges support from the National Science Foundation Graduate Research Fellowship (grant number DGE-1842165) and from the Ryan Fellowship at the International Institute for Nanotechnology. PWV acknowledges the financial assistance award 70NANB14H012 from the U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD), as well as support from the Fédération Doeblin for a visit at CEMEF, a research center of Mines Paris.

Keywords

Kinetics
Modeling
Multicomponent alloys
Phase transformations
Thermodynamics

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.actamat.2022.118407

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title = "The thermodynamics of non-equilibrium interfaces during phase transformations in concentrated multicomponent alloys",

abstract = "A unified thermodynamic description of moving non-equilibrium interfaces is developed for both solid/solid and solid/liquid transformations. The theory is applicable to concentrated multicomponent alloys where diffusion is possible in both phases or in just the parent phase, and where energy is dissipated due to solute drag. To be consistent with energy dissipation, we find that solute drag affects both the velocity of the interface and distribution coefficients for the compositions of the two phases at the interface. In the limit of binary alloy solidification, the theory predicts significant changes in the interfacial compositions from that given by the equilibrium phase diagram at velocities commonly found during additive manufacturing. Since the distribution coefficient is affected by solute drag, the solute-trapping behavior observed in molecular dynamics simulations implies that the interfacial diffusivity lies between the diffusivity of the bulk solid and liquid. A comparison to past work on non-equilibrium interfaces during solid/solid and solid/liquid phase transformations is also given.",

keywords = "Kinetics, Modeling, Multicomponent alloys, Phase transformations, Thermodynamics",

author = "Hareland, {Christopher A.} and Gildas Guillemot and Gandin, {Charles Andr{\'e}} and Voorhees, {Peter W.}",

note = "Publisher Copyright: {\textcopyright} 2022",

year = "2022",

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doi = "10.1016/j.actamat.2022.118407",

language = "English (US)",

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journal = "Acta Materialia",

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T1 - The thermodynamics of non-equilibrium interfaces during phase transformations in concentrated multicomponent alloys

AU - Hareland, Christopher A.

AU - Guillemot, Gildas

AU - Gandin, Charles André

AU - Voorhees, Peter W.

PY - 2022/12

Y1 - 2022/12

N2 - A unified thermodynamic description of moving non-equilibrium interfaces is developed for both solid/solid and solid/liquid transformations. The theory is applicable to concentrated multicomponent alloys where diffusion is possible in both phases or in just the parent phase, and where energy is dissipated due to solute drag. To be consistent with energy dissipation, we find that solute drag affects both the velocity of the interface and distribution coefficients for the compositions of the two phases at the interface. In the limit of binary alloy solidification, the theory predicts significant changes in the interfacial compositions from that given by the equilibrium phase diagram at velocities commonly found during additive manufacturing. Since the distribution coefficient is affected by solute drag, the solute-trapping behavior observed in molecular dynamics simulations implies that the interfacial diffusivity lies between the diffusivity of the bulk solid and liquid. A comparison to past work on non-equilibrium interfaces during solid/solid and solid/liquid phase transformations is also given.

AB - A unified thermodynamic description of moving non-equilibrium interfaces is developed for both solid/solid and solid/liquid transformations. The theory is applicable to concentrated multicomponent alloys where diffusion is possible in both phases or in just the parent phase, and where energy is dissipated due to solute drag. To be consistent with energy dissipation, we find that solute drag affects both the velocity of the interface and distribution coefficients for the compositions of the two phases at the interface. In the limit of binary alloy solidification, the theory predicts significant changes in the interfacial compositions from that given by the equilibrium phase diagram at velocities commonly found during additive manufacturing. Since the distribution coefficient is affected by solute drag, the solute-trapping behavior observed in molecular dynamics simulations implies that the interfacial diffusivity lies between the diffusivity of the bulk solid and liquid. A comparison to past work on non-equilibrium interfaces during solid/solid and solid/liquid phase transformations is also given.

KW - Kinetics

KW - Modeling

KW - Multicomponent alloys

KW - Phase transformations

KW - Thermodynamics

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ER -

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

Abstract

Funding

Keywords

ASJC Scopus subject areas

UN SDGs

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