Thermodynamic Properties of Elements and Compounds in Al-Sc Binary System from Ab Initio Calculations Based on Density Functional Theory

被引：15

作者：

Zhou, Zeyou ^{[1
]}

Wu, Bo ^{[1
]}

Dou, Shushi ^{[1
]}

Zhao, Chunfeng ^{[1
]}

Xiong, Yuanpeng ^{[1
]}

Wu, Yufeng ^{[1
]}

Yang, Shangjin ^{[1
]}

Wei, Zhenyi ^{[1
]}

机构：

[1] Fuzhou Univ, Sch Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China

来源：

METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE | 2014年 / 45A卷 / 04期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; 1ST-PRINCIPLES CALCULATIONS; PHONON-DISPERSION; THERMAL-EXPANSION; ORDERING BEHAVIORS; CRYSTAL-STRUCTURES; HIGH-PRESSURE; SCANDIUM; METALS; TRANSITION;

D O I：

10.1007/s11661-013-2117-9

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The thermodynamic properties of FCC Al, HCP Sc, B2 AlSc, C15 Al2Sc, B8(2) AlSc2, and L1(2) Al3Sc were studied using ab initio calculations based on density functional theory. The 0 K (-273 A degrees C) total energies were calculated using the ab initio plane-wave pseudopotential method within the generalized gradient approximation. The ab initio calculations of the phonon dispersion curves and the density of state of FCC Al, HCP Sc, B2 AlSc, C15 Al2Sc, B8(2) AlSc2, and L1(2) Al3Sc have been performed using the density functional theory and the direct method. Deduced from Helmholtz free energy, the thermal expansion, enthalpy, heat capacity, and entropy as a function of temperature were calculated and compared considerably with the experimental data and other computational results. Our calculations show that the enthalpies of formation are temperature-dependent, and the slope is about -3.4 J/mol/K for B2 AlSc, -2.3 J/mol/K for C15 Al2Sc, -0.8 J/mol/K for B8(2) AlSc2, and -2.7 J/mol/K for L1(2) Al3Sc, respectively.

引用

页码：1720 / 1735

页数：16

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