Simulation of early-stage clustering in ternary metal alloys using the phase-field crystal method

Fallah, Vahid; Ofori-Opoku, Nana; Stolle, Jonathan; Provatas, Nikolas; Esmaeili, Shahrzad

doi:10.1016/j.actamat.2013.02.053

Cited by 44 publications

(36 citation statements)

References 38 publications

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“…This model has been used in a separate work [40] to support recent experiments on the elusive mechanisms of the early stages of clustering and precipitation.…”

Section: Discussionmentioning

confidence: 99%

“…In particular, we illustrate the initial stages of a heat treatment process leading to solute clustering, the precursor stage of precipitation in Al-Cu-Mg alloys. The details of this process have been reported elsewhere [40].…”

Section: B Solute Clustering and Precipitationmentioning

confidence: 99%

“…The parameters of the ternary XPFC model can be chosen to produce sections of experimental phase diagrams qualitatively, as in the work of Fallah et al [40], where the present ternary model is used to model precipitation in a 2D representation of the Al-Cu-Mg system. Here, we demonstrate how the equilibrium properties of a portion of the Al-rich (simplified) part of the Al-Cu-Mg phase diagram can be described quantitatively by the ternary XPFC model.…”

Section: Simplified Al-cu-mg Type Alloymentioning

confidence: 99%

“…This in turn draws nearby dislocations to the cluster in attempts to relieve these additional stresses caused by solute accumulation. An extensive investigation of solute clustering mechanisms, in presence of quenchedin bulk crystal defects, has been done through a quantitative analysis of the system energetics in binary alloys in [34] and recently in ternary alloys, using the present model [40].…”

Section: B Solute Clustering and Precipitationmentioning

confidence: 99%

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Multicomponent phase-field crystal model for structural transformations in metal alloys

et al. 2013

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We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure materials [Phys. Rev. Lett. 105, 045702 (2010)]. We introduce an effective twopoint correlation function for multi-component alloys that uses the local species concentrations to interpolate between different crystal structures. A simplified version of the model is derived for the particular case of threecomponent (ternary) alloys, and its equilibrium properties are demonstrated. Dynamical equations of motion for the density and multiple species concentration fields are derived, and the robustness of the model is illustrated with examples of complex microstructure evolution in dendritic solidification and solid-state precipitation.

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“…This model has been used in a separate work [40] to support recent experiments on the elusive mechanisms of the early stages of clustering and precipitation.…”

Section: Discussionmentioning

confidence: 99%

Section: B Solute Clustering and Precipitationmentioning

confidence: 99%

Section: Simplified Al-cu-mg Type Alloymentioning

confidence: 99%

Section: B Solute Clustering and Precipitationmentioning

confidence: 99%

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Multicomponent phase-field crystal model for structural transformations in metal alloys

et al. 2013

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“…Greenwood et al [18,19] accomplished this by introducing a class of multi-peaked, two-point direct correlation functions in the free energy functional that contained some of the salient features of CDFT, yet were simplified to be numerically efficient. This XPFC formalism was later extended to binary [20] and N -component [21] alloying systems, and applied to phenomena such as dendritic and eutectic solidification [21], elastic anisotropy [20], solute drag [22], quasi-crystal formation [23], solute clustering and precipitation mechanisms in Al-Cu [24] and Al-Cu-Mg [21,25] alloys, and 3D stacking fault structures in fcc crystals [26].…”

Section: Introductionmentioning

confidence: 99%

Complex order parameter phase-field models derived from structural phase-field-crystal models

et al. 2013

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The phase-field-crystal (PFC) modeling paradigm is rapidly emerging as the model of choice when investigating materials phenomena with atomistic scale effects over diffusive time scales. Recent variants of the PFC model, so-called structural PFC (XPFC) models introduced by Greenwood et al., have further increased the capability of the method by allowing for easy access to various structural transformations in pure materials [Phys. Rev. Lett. 105, 045702 (2010)] and binary alloys [Phys. Rev. B. 84, 064104, (2011)]. We present an amplitude expansion of these XPFC models, leading to a mesoscale complex order-parameter (amplitude), i.e., phase-field representation, model for two dimensional square-triangular structures. Amplitude models retain the salient atomic scale features of the underlying PFC models, while resolving microstructures on mesoscales as in traditional phase-field models. The applicability and capability of this complex amplitude model is demonstrated with simulations of peritectic solidification and grain growth exhibiting the emergence of secondary phase structures.

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Atomic-scale study of compositional and structural evolution of early-stage grain boundary precipitation in Al–Cu alloys through phase-field crystal simulation

et al. 2021

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Interfacial solute clustering is an essential step preceding grain boundary (GB) precipitation. Both states, i.e., clusters and precipitates, alter the mechanical, chemical, and corrosion properties of materials. Continuum models cannot capture the atomic details of these phenomena, specifically of the transition from clustering to precipitation. We thus use the structural phase-field crystal (XPFC) model to study the compositional and structural evolution during GB clustering in Al-Cu alloys. The results show that the compositional evolution is dominated by solute segregation to lattice defects at the very beginning and then by confined spinodal decomposition along the GBs. The latter leads to a steep increase in the concentration and then the formation of disordered clusters. This structure acts as a precursor for phase nucleation, just like the decomposed solid solution, and Guinier-Preston zones are the precursors of the thermodynamically stable Al 2 Cu phase in the interior of grains. Two modes of spinodal decomposition are found. (a) On low-angle tilt GBs, spinodal decomposition occurs at the dislocations that constitute the GB. (b) On high-angle tilt GBs, spinodal decomposition takes place inside the entire GB plane. In either case, the structural transition from the disordered low-dimensional precursor states to an ordered phase state takes place following the compositional enrichment. These results shed light on atomic-scale early-stage GB decomposition and precipitation processes in Al-Cu alloys and enrich our knowledge about the coupling effects between compositional and structural evolution during GB phase transformation phenomena.

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Simulation of early-stage clustering in ternary metal alloys using the phase-field crystal method

Cited by 44 publications

References 38 publications

Multicomponent phase-field crystal model for structural transformations in metal alloys

Multicomponent phase-field crystal model for structural transformations in metal alloys

Complex order parameter phase-field models derived from structural phase-field-crystal models

Atomic-scale study of compositional and structural evolution of early-stage grain boundary precipitation in Al–Cu alloys through phase-field crystal simulation

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