Surface analysis of the stress-induced, impurity driven face centered cubic titanium phase and the ranging lattice parameter sizes

D. M. Tshwane, R. Modiba, A. S. Bolokang

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

The first-principle calculations were used to compare the elastic properties and lattice parameters of the face-centered cubic (FCC) commercially pure (CP) titanium (Ti), titanium hydrides as well as titanium oxide structures. It was found that the lattice parameter of the FCC Ti phase is a = 4.11 Å in agreement with literature. Moreover, lattice parameters of the FCC TiHx, TiH2, TiOx and TiO2 are a = 4.19 Å, a = 4.42 Å, a = 4.08 Å and a = 4.89 Å, respectively. The calculated formation energy demonstrated that FCC TiOx phase is energetically favourable than the FCC TiHx structure. Partial density of states (PDOS) for FCC TiOx and TiHx structures revealed a significant difference and confirmed the stability formation of TiOx and TiHx phases. Moreover, mechanical properties of the FCC TiOx and TiHx structures exposed that only TiHx phase is unstable at 0 K. Deformation by repeatedly applying impact loading at room temperature of the 4 mm Ti plate was manually achieved. The two deformed plates had a final thickness of 1.26 mm and 0.32 mm, respectively. X-ray diffraction (XRD) analysis revealed a hexagonal close packed to face centered cubic phase transformation. Moreover, an FCC phase with lattice parameter a = 5.743 Å was detected on the 1.26 mm while the 0.32 mm sample was composed of a = 4.140 Å. The latter phase had a lattice parameter comparable to the predicted value of a = 4.11 Å.

Original languageEnglish
Article number101168
JournalMaterials Today Communications
Volume24
DOIs
Publication statusPublished - Sept 2020
Externally publishedYes

Keywords

  • FCC phase
  • Lattice parameter
  • Stress-induced
  • TiH
  • TiO

ASJC Scopus subject areas

  • General Materials Science
  • Mechanics of Materials
  • Materials Chemistry

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