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author:

Zhou, Zeyou (Zhou, Zeyou.) [1] | Wu, Bo (Wu, Bo.) [2] | Dou, Shushi (Dou, Shushi.) [3] | Zhao, Chunfeng (Zhao, Chunfeng.) [4] | Xiong, Yuanpeng (Xiong, Yuanpeng.) [5] | Wu, Yufeng (Wu, Yufeng.) [6] | Yang, Shangjin (Yang, Shangjin.) [7] | Wei, Zhenyi (Wei, Zhenyi.) [8]

Indexed by:

EI

Abstract:

The thermodynamic properties of FCC Al, HCP Sc, B2 AlSc, C15 Al 2Sc, B82 AlSc2, and L12 Al 3Sc were studied using ab initio calculations based on density functional theory. The 0 K (-273 °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 L12 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 B82 AlSc2, and -2.7 J/mol/K for L12 Al3Sc, respectively. © 2013 The Minerals, Metals & Materials Society and ASM International.

Keyword:

Binary alloys Calculations Computation theory Density functional theory Enthalpy Free energy Potassium alloys Specific heat Thermal expansion

Community:

  • [ 1 ] [Zhou, Zeyou]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University University Town, Fuzhou 350100, China
  • [ 2 ] [Wu, Bo]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University University Town, Fuzhou 350100, China
  • [ 3 ] [Dou, Shushi]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University University Town, Fuzhou 350100, China
  • [ 4 ] [Zhao, Chunfeng]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University University Town, Fuzhou 350100, China
  • [ 5 ] [Xiong, Yuanpeng]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University University Town, Fuzhou 350100, China
  • [ 6 ] [Wu, Yufeng]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University University Town, Fuzhou 350100, China
  • [ 7 ] [Yang, Shangjin]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University University Town, Fuzhou 350100, China
  • [ 8 ] [Wei, Zhenyi]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University University Town, Fuzhou 350100, China

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Source :

ISSN: 1073-5623

Year: 2014

Issue: 4

Volume: 45

Page: 1720-1735

Language: English

1 . 7 3

JCR@2014

2 . 2 0 0

JCR@2023

ESI HC Threshold:355

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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