Journal
INTERMETALLICS
Volume 19, Issue 10, Pages 1374-1384Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.intermet.2011.04.009
Keywords
Silicides; Thermodynamic and thermochemical properties; Ab-initio calculations; CALPHAD
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Funding
- U.S. National Science Foundation [DMR-1006557]
- High-tech Research and Development Program of China (863 Program) [2009AA033201]
- Major State Basic Research Development Program of China (973 Program) [2011CB606304]
- Program for New Century Excellent Talents in Chinese University [NCET-09-0220]
- National Natural Science Foundation of China [50771018]
- Materials Simulation Center
- Research Computing and Cyber infrastructure unit at the Pennsylvania State University
- China Scholarship Council [[2009]3012]
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The phonon approach and the Debye model are combined to predict the vibrational thermodynamic contribution for the following Fe-Si compounds: Fe3Si, Fe2Si, Fe5Si3, FeSi, beta-FeSi2 and alpha-FeSi2. Both the ultrasoft pseudopotential (USPP) and the projector augmented wave (PAW) methods are employed to describe the electron-ion interactions. The generalized gradient approximation including PW91 and PBE is employed to describe the exchange-correlation functional. Lattice parameters, bulk modulus, phonon dispersions, and finite temperature thermodynamic properties are calculated and compared with available experimental data, and good agreement is observed. The thermodynamic data obtained in the present work provide better understanding of the stability of binary Fe-Si compounds and can be used for further thermodynamic modeling of this system. (C) 2011 Elsevier Ltd. All rights reserved.
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