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author:

Wei, Zhen-Yi (Wei, Zhen-Yi.) [1] (Scholars:魏振毅) | Hu, Kang-Ming (Hu, Kang-Ming.) [2] | Sa, Bai-Sheng (Sa, Bai-Sheng.) [3] (Scholars:萨百晟) | Wu, Bo (Wu, Bo.) [4] (Scholars:吴波)

Indexed by:

EI Scopus SCIE 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.

Keyword:

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

Community:

  • [ 1 ] [Wei, Zhen-Yi]Fuzhou Univ, Sch Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 2 ] [Hu, Kang-Ming]Fuzhou Univ, Sch Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 3 ] [Sa, Bai-Sheng]Fuzhou Univ, Sch Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China
  • [ 4 ] [Wu, Bo]Fuzhou Univ, Sch Mat Sci & Engn, Multiscale Computat Mat Facil, Fuzhou 350100, Peoples R China

Reprint 's Address:

  • 吴波

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

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RARE METALS

ISSN: 1001-0521

CN: 11-2112/TF

Year: 2021

Issue: 10

Volume: 40

Page: 2964-2974

6 . 3 1 8

JCR@2021

9 . 6 0 0

JCR@2023

ESI Discipline: MATERIALS SCIENCE;

ESI HC Threshold:142

JCR Journal Grade:1

CAS Journal Grade:2

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: 1

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