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

被引：107

作者：

Ji, Y. Z. ^{[1
]}

Issa, A. ^{[2
]}

Heo, T. W. ^{[1
]}

Saal, J. E. ^{[2
]}

Wolverton, C. ^{[2
]}

Chen, L. -Q. ^{[1
]}

机构：

[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[2] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

来源：

ACTA MATERIALIA | 2014年 / 76卷

基金：

美国国家科学基金会;

关键词：

Magnesium alloys; First-principles calculation; Phase-field modeling; Precipitate morphology; Precipitate hardening effect; THERMODYNAMIC STABILITY; COARSENING KINETICS; STRUCTURAL-CHANGES; BINARY-SYSTEMS; AB-INITIO; MAGNESIUM; AL; ND; GROWTH; ENERGY;

D O I：

10.1016/j.actamat.2014.05.002

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：259 / 271

页数：13

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