Cristin-resultat-ID: 1038253
Sist endret: 14. august 2013, 13:24
NVI-rapporteringsår: 2013
Resultat
Vitenskapelig artikkel
2013

Effect of stoichiometry on the surface energies of {100} and {111} and the crystal shape of TiCx and TiNx

Bidragsytere:
  • Dongshuai Zhou
  • Shenbao Jin
  • Yanjun Li
  • Feng Qiu
  • Fan Deng
  • Jinguo Wang
  • mfl.

Tidsskrift

CrysteEngComm
ISSN 1466-8033
e-ISSN 1466-8033
NVI-nivå 1

Om resultatet

Vitenskapelig artikkel
Publiseringsår: 2013
Volum: 15
Hefte: 4
Sider: 643 - 649

Importkilder

Isi-ID: 000312504600001

Beskrivelse Beskrivelse

Tittel

Effect of stoichiometry on the surface energies of {100} and {111} and the crystal shape of TiCx and TiNx

Sammendrag

The surface energies of the {100} and {111} surfaces of TiCx and TiNx with different stoichiometries (x ≤ 1.0) were investigated using the density-functional theory, employing Perdew Wang 91 (PW91) under the generalized gradient approximation (GGA) method. The result explains the dominating effect of the TiCx and TiNx stoichiometry on their growth shapes and why TiCx and TiNx evolve from octahedron to truncated-octahedron and finally to sphere during the self-propagating high-temperature synthesis (SHS). With the increases in stoichiometry, both the {100} and {111} surface energy values decrease. However, the surface energy of the {100} surfaces decrease more quickly than that of the {111} surfaces, which means that the {100} surfaces tend to be more stable at quite high stoichiometries. In this case, the {100} surfaces gradually expose on the crystal growth shape, while the {111} surfaces gradually shrink. According to this result, through controlling the stoichiometry during the SHS, the TiCx and TiNx particles with different shapes can be obtained.

Bidragsytere

Dongshuai Zhou

  • Tilknyttet:
    Forfatter
    ved Jilin University

Shenbao Jin

  • Tilknyttet:
    Forfatter
    ved Jilin University

Yanjun Li

  • Tilknyttet:
    Forfatter
    ved Metallproduksjon og prosessering ved SINTEF AS

Feng Qiu

  • Tilknyttet:
    Forfatter
    ved Jilin University

Fan Deng

  • Tilknyttet:
    Forfatter
    ved Jilin University
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