Title of article
First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds
Author/Authors
Liang، نويسنده , , Y.F. and Shang، نويسنده , , S.L. and Wang، نويسنده , , J. and Wang، نويسنده , , Y. and Ye، نويسنده , , F. and Lin، نويسنده , , J.P and Chen، نويسنده , , G.L. and Liu، نويسنده , , Z.K.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2011
Pages
11
From page
1374
To page
1384
Abstract
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, β-FeSi2 and α-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.
Keywords
A. Silicides , E. Ab-initio calculations , E. Calphad , B. Thermodynamic and thermochemical properties
Journal title
Intermetallics
Serial Year
2011
Journal title
Intermetallics
Record number
1505105
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