期刊
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
卷 34, 期 1, 页码 20-25出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2009.10.009
关键词
First-principles calculations; Intermetallic compounds; Metastable phases; CALPHAD
类别
资金
- National Science Foundation (NSF) [DMR-0205232, 0510180, DMR-9983532, DMR-0122638]
- Materials Simulation Center
- Graduate Education and Research Services at PSU
- Office of Science of the US Department of Energy [DE-AC03-76SF00098]
- US Automotive Materials Partnership (USAMP) through the US Council for Automotive Research (USCAR) [07-1876]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [0510180] Funding Source: National Science Foundation
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.
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