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

被引：48
|
作者：
Liang, Y. F. [1 ,2 ]
Shang, S. L. [2 ]
Wang, J. [2 ,3 ]
Wang, Y. [2 ]
Ye, F. [1 ]
Lin, J. P. [1 ]
Chen, G. L. [1 ]
Liu, Z. K. [2 ]
机构：
[1] Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China
[2] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA
[3] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China
来源：
INTERMETALLICS | 2011年 / 19卷 / 10期
基金：
中国国家自然科学基金; 美国国家科学基金会;
关键词：
Silicides; Thermodynamic and thermochemical properties; Ab-initio calculations; CALPHAD; TOTAL-ENERGY CALCULATIONS; PHASE-STABILITY; LATTICE-VIBRATIONS; ELASTIC-CONSTANTS; IRON SILICIDES; SILICON; AL; NI; METAL; HEAT;
D O I：
10.1016/j.intermet.2011.04.009
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：1374 / 1384
页数：11
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