Solvus boundaries of (meta)stable phases in the Al-Mg-Si system: First-principles phonon calculations and thermodynamic modeling

被引：34

作者：

Zhang, H. ^{[1
]}

Wang, Y. ^{[1
]}

Shang, S. L. ^{[1
]}

Ravi, C. ^{[2
]}

Wolverton, C. ^{[3
]}

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

Liu, Z. K. ^{[1
]}

机构：

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

[2] Indira Gandhi Ctr Atom Res, Div Mat Sci, Kalpakkam 603102, Tamil Nadu, India

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

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2010年 / 34卷 / 01期

基金：

美国国家科学基金会;

关键词：

First-principles calculations; Intermetallic compounds; Metastable phases; CALPHAD; TOTAL-ENERGY CALCULATIONS; MAGNESIUM-SILICON ALLOYS; AB-INITIO; LATTICE-DYNAMICS; BETA''-PHASE; PRECIPITATION; MICROSTRUCTURE; TEMPERATURE; STABILITY; MG2GE;

D O I：

10.1016/j.calphad.2009.10.009

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Using first-principles total energies and frozen phonon calculations, we predict the thermodynamic properties (enthalpies of formation and vibrational entropies) for three phases in the Al-Mg-Si system: the stable phase (beta-Mg2Si), and two metastable precipitate phases (beta'-Mg18Si10 and beta ''-Mg5Si6). The stable fcc/beta and the metastable fcc/beta' and fcc/beta '' phase boundaries are obtained from a combination of the Gibbs energy of the compounds determined from first-principles and the free energy of the Al-rich solid solution (fcc phase) taken from the literature. Predicted phase boundaries show good agreement with available phase stability measurements. The present work demonstrates the capability of first-principles calculations in predicting Gibbs energies of stable and metastable phases. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：20 / 25

页数：6

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