Predicting β′ precipitate morphology and evolution in Mg-RE alloys using a combination of first-principles calculations and phase-field modeling

Y. Z. Ji, A. Issa, T. W. Heo, J. E. Saal, C. Wolverton, Long-qing Chen

Research output: Contribution to journalArticle

46 Citations (Scopus)

Abstract

The precipitate morphology in Mg-rare earth (RE) element binary alloys is predicted using a multi-scale modeling approach combining a three-dimensional (3-D) phase-field model and first-principles density functional theory calculations. First-principles calculations provide all the required input parameters for the phase-field model, including lattice parameters, elastic constants, formation energies and interfacial energies. This integrated model is applied to a Mg-Nd alloy as a model system. Quantitative 3-D phase-field simulations are performed to study the metastable β′ precipitate morphologies, habit plane formation and spatial distribution of the precipitates during isothermal aging. The predicted morphologies of β′ precipitates are in excellent agreement with existing experimental observations. The influence of the precipitate morphology on the mechanical properties is also evaluated using the Orowan equation. The results are expected to provide guidance for achieving desirable precipitate morphologies and thus mechanical properties in Mg alloys.

Original languageEnglish (US)
Pages (from-to)259-271
Number of pages13
JournalActa Materialia
Volume76
DOIs
StatePublished - Sep 1 2014

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Rare earth alloys
Precipitates
Mechanical properties
Binary alloys
Elastic constants
Rare earth elements
Interfacial energy
Spatial distribution
Lattice constants
Density functional theory
Aging of materials

All Science Journal Classification (ASJC) codes

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

Cite this

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abstract = "The precipitate morphology in Mg-rare earth (RE) element binary alloys is predicted using a multi-scale modeling approach combining a three-dimensional (3-D) phase-field model and first-principles density functional theory calculations. First-principles calculations provide all the required input parameters for the phase-field model, including lattice parameters, elastic constants, formation energies and interfacial energies. This integrated model is applied to a Mg-Nd alloy as a model system. Quantitative 3-D phase-field simulations are performed to study the metastable β′ precipitate morphologies, habit plane formation and spatial distribution of the precipitates during isothermal aging. The predicted morphologies of β′ precipitates are in excellent agreement with existing experimental observations. The influence of the precipitate morphology on the mechanical properties is also evaluated using the Orowan equation. The results are expected to provide guidance for achieving desirable precipitate morphologies and thus mechanical properties in Mg alloys.",
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Predicting β′ precipitate morphology and evolution in Mg-RE alloys using a combination of first-principles calculations and phase-field modeling. / Ji, Y. Z.; Issa, A.; Heo, T. W.; Saal, J. E.; Wolverton, C.; Chen, Long-qing.

In: Acta Materialia, Vol. 76, 01.09.2014, p. 259-271.

Research output: Contribution to journalArticle

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