Journal
ACTA MATERIALIA
Volume 76, Issue -, Pages 259-271Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2014.05.002
Keywords
Magnesium alloys; First-principles calculation; Phase-field modeling; Precipitate morphology; Precipitate hardening effect
Funding
- Center for Computational Materials Design (CCMD)
- National Science Foundation (NSF) Industry/University Cooperative Research Center at Penn State [IIP-1034965]
- Georgia Tech [IIP-1034968]
- University Research Project by Ford Motor Company
- Ford-Boeing-Northwestern alliance [81132882]
- US Department of Energy, Office of Basic Energy Sciences [DE-FG02-98ER45721]
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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 beta' precipitate morphologies, habit plane formation and spatial distribution of the precipitates during isothermal aging. The predicted morphologies of beta' 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. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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