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author:

Wei, Z.-Y. (Wei, Z.-Y..) [1] | Hu, K.-M. (Hu, K.-M..) [2] | Sa, B.-S. (Sa, B.-S..) [3] | Wu, B. (Wu, B..) [4] (Scholars:吴波)

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Scopus CSCD

Abstract:

Effects of pressure on lattice parameters, electronic, thermodynamic and mechanical properties of the fully ordered Ti2AlNb orthorhombic phase were studied using first-principles calculations based on density functional theory (DFT). The bonding nature for ordering orthorhombic Ti2AlNb was revealed quantitatively through the electronic structure analyzing. The external pressures play limited roles in the elastic anisotropy of the alloy due to the outstanding dynamical and mechanical stabilities under pressure. However, the shear modulus of O phase manifests anisotropic, where {010} shear planes are the easiest planes to cleave among the principal planes under all pressures. The heat capacities, volume expansions and thermal expansion coefficients were calculated using the quasi-harmonic approximation model based on the phonon dispersion curves. Meanwhile, the bulk modulus, Young’s modulus, shear modulus and the hardness are promptly enhanced under pressure. The predicted results give hints to design Ti2AlNb-based alloy as high-pressure applications. © 2017 The Nonferrous Metals Society of China and Springer-Verlag Berlin Heidelberg

Keyword:

First-principles calculations; Mechanical properties; Pressure-induced effect; Thermodynamic properties; Ti2AlNb-based orthorhombic phase

Community:

  • [ 1 ] [Wei, Z.-Y.]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
  • [ 2 ] [Hu, K.-M.]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
  • [ 3 ] [Sa, B.-S.]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China
  • [ 4 ] [Wu, B.]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou University, Fuzhou, 350100, China

Reprint 's Address:

  • 吴波

    [Wu, B.]Multiscale Computational Materials Facility, School of Materials Science and Engineering, Fuzhou UniversityChina

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Source :

Rare Metals

ISSN: 1001-0521

Year: 2017

Page: 1-11

1 . 5

JCR@2017

9 . 6 0 0

JCR@2023

ESI HC Threshold:306

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count: 20

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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