Misfit-driven β′′′ precipitate composition and morphology in Mg-Nd alloys

DeWitt, Stephen; Solomon, Ellen L.S.; Natarajan, Anirudh Raju; Araullo‐Peters, Vicente; Rudraraju, Shiva; Aagesen, Larry K.; Puchala, Brian; Marquis, Emmanuelle A.; Ven, Anton Van der; Thornton, Katsuyo; Allison, J.

doi:10.1016/j.actamat.2017.06.053

Cited by 38 publications

(17 citation statements)

References 36 publications

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“…8a and b). [107][108][109] Phase field simulations using PRISMS-PF and parameterized entirely from first-principles calculations yielded precipitates with a shape consistent with observations once the uncertainty in the misfit strains is taken into account 52 (Fig. 8b and c).…”

Section: Precipitate Evolution Use Casesupporting

confidence: 72%

“…The phase field simulations also reproduced the elevated Nd composition indicative of the b''' ordering and confirmed the role of the large misfit strain in the stabilization of this ordering. A similar combined experimental and computational approach was undertaken to examine the b S ' precipitates in Mg-Y, 110,111 and confirmed that the rod morphology can be largely attributed to the coherency strains predicted by CASM.…”

Section: Precipitate Evolution Use Casementioning

confidence: 72%

“…PRISMS-PF includes a state-of-the-art application for precipitate modeling used extensively in the Precipitate Evolution Use Case described below. 52,53 This application features a KKS phase field model coupling to linear elasticity, including heterogeneous, anisotropic elastic constants and composition/order parameter-dependent misfit strains. It also supports separate order parameters for different precipitate variants.…”

Section: Prisms Open-source Integrated Softwarementioning

confidence: 99%

“…Second, adaptive meshing capabilities 56 reduce the resolution of the mesh away from interfaces where the variables are nearly constant. The increase in speed from adaptive meshing is highly dependent on the problem being solved, from 20 times 52 to multiple orders of magnitude. 57 Third, the deal.II library's state-of-the-art sum-factorization features 58 eliminate the need for the creation of a global sparse matrix.…”

Section: Prisms Open-source Integrated Softwarementioning

confidence: 99%

See 3 more Smart Citations

PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science

Aagesen

Adams

Allison

et al. 2018

JOM

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The Center for Predictive Integrated Structural Materials Science (PRISMS Center) is creating a unique framework for accelerated predictive materials science and rapid insertion of the latest scientific knowledge into next-generation ICME tools. There are three key elements of this framework. The first is a suite of high-performance, open-source integrated multi-scale computational tools for predicting microstructural evolution and mechanical behavior of structural metals. Specific modules include statistical mechanics, phase field, crystal plasticity simulation and real-space DFT codes. The second is the Materials Commons, a collaboration platform and information repository for the materials community. The third element of the PRISMS framework is a set of integrated scientific ''Use Cases'' in which these computational methods are linked with experiments to demonstrate the ability for improving our predictive understanding of magnesium alloys, in particular, the influence of microstructure on monotonic and cyclic mechanical behavior. This paper reviews progress toward these goals and future plans.

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Section: Precipitate Evolution Use Casesupporting

confidence: 72%

Section: Precipitate Evolution Use Casementioning

confidence: 72%

Section: Prisms Open-source Integrated Softwarementioning

confidence: 99%

Section: Prisms Open-source Integrated Softwarementioning

confidence: 99%

See 2 more Smart Citations

PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science

Aagesen

Adams

Allison

et al. 2018

JOM

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Section: Applicationsmentioning

confidence: 99%

PRISMS-PF: A general framework for phase-field modeling with a matrix-free finite element method

et al. 2020

Self Cite

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A new phase-field modeling framework with an emphasis on performance, flexibility, and ease of use is presented. Foremost among the strategies employed to fulfill these objectives are the use of a matrix-free finite element method and a modular, application-centric code structure. This approach is implemented in the new open-source PRISMS-PF framework. Its performance is enabled by the combination of a matrix-free variant of the finite element method with adaptive mesh refinement, explicit time integration, and multilevel parallelism. Benchmark testing with a particle growth problem shows PRISMS-PF with adaptive mesh refinement and higher-order elements to be up to 12 times faster than a finite difference code employing a second-order-accurate spatial discretization and first-order-accurate explicit time integration. Furthermore, for a two-dimensional solidification benchmark problem, the performance of PRISMS-PF meets or exceeds that of phase-field frameworks that focus on implicit/semi-implicit time stepping, even though the benchmark problem's small computational size reduces the scalability advantage of explicit timeintegration schemes. PRISMS-PF supports an arbitrary number of coupled governing equations. The code structure simplifies the modification of these governing equations by separating their definition from the implementation of the numerical methods used to solve them. As part of its modular design, the framework includes functionality for nucleation and polycrystalline systems available in any application to further broaden the phenomena that can be used to study. The versatility of this approach is demonstrated with examples from several common types of phase-field simulations, including coarsening subsequent to spinodal decomposition, solidification, precipitation, grain growth, and corrosion.

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Phase Field Modeling of Microstructural Evolution

DeWitt

Thornton

2017

Computational Materials System Design

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Misfit-driven β′′′ precipitate composition and morphology in Mg-Nd alloys

Cited by 38 publications

References 36 publications

PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science

PRISMS: An Integrated, Open-Source Framework for Accelerating Predictive Structural Materials Science

PRISMS-PF: A general framework for phase-field modeling with a matrix-free finite element method

Phase Field Modeling of Microstructural Evolution

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