First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds

Y. F. Liang; S. L. Shang; J. Wang; Y. Wang; F. Ye; J. P. Lin; G. L. Chen; Z. K. Liu

doi:10.1016/j.intermet.2011.04.009

First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds

Y. F. Liang, S. L. Shang, J. Wang, Y. Wang, F. Ye, J. P. Lin, G. L. Chen, Z. K. Liu

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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.

Original language	English (US)
Pages (from-to)	1374-1384
Number of pages	11
Journal	Intermetallics
Volume	19
Issue number	10
DOIs	https://doi.org/10.1016/j.intermet.2011.04.009
State	Published - Oct 2011

All Science Journal Classification (ASJC) codes

Chemistry(all)
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.intermet.2011.04.009

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title = "First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds",

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.",

author = "Liang, {Y. F.} and Shang, {S. L.} and J. Wang and Y. Wang and F. Ye and Lin, {J. P.} and Chen, {G. L.} and Liu, {Z. K.}",

note = "Funding Information: This work was funded by the U.S. National Science Foundation under Grant No. DMR-1006557 , the High-tech Research and Development Program of China (863 Program under Grant No. 2009AA033201 ), Major State Basic Research Development Program of China (973 Program, 2011CB606304 ), Program for New Century Excellent Talents in Chinese University ( NCET-09-0220 ), and the National Natural Science Foundation of China ( 50771018 ). First-principles calculations were carried out on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyber infrastructure unit at the Pennsylvania State University. YFL and JW acknowledge the China Scholarship Council for financial support under Grant No. [2009]3012 . The authors thank Ms. Chelsey Zacherl for her careful reading of the manuscript.",

year = "2011",

month = oct,

doi = "10.1016/j.intermet.2011.04.009",

language = "English (US)",

volume = "19",

pages = "1374--1384",

journal = "Intermetallics",

issn = "0966-9795",

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TY - JOUR

T1 - First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds

AU - Liang, Y. F.

AU - Shang, S. L.

AU - Wang, J.

AU - Wang, Y.

AU - Ye, F.

AU - Lin, J. P.

AU - Chen, G. L.

AU - Liu, Z. K.

N1 - Funding Information: This work was funded by the U.S. National Science Foundation under Grant No. DMR-1006557 , the High-tech Research and Development Program of China (863 Program under Grant No. 2009AA033201 ), Major State Basic Research Development Program of China (973 Program, 2011CB606304 ), Program for New Century Excellent Talents in Chinese University ( NCET-09-0220 ), and the National Natural Science Foundation of China ( 50771018 ). First-principles calculations were carried out on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyber infrastructure unit at the Pennsylvania State University. YFL and JW acknowledge the China Scholarship Council for financial support under Grant No. [2009]3012 . The authors thank Ms. Chelsey Zacherl for her careful reading of the manuscript.

PY - 2011/10

Y1 - 2011/10

N2 - 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.

AB - 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.

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First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds

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