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 language | English |
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Article number | 101168 |
Journal | Materials Today Communications |
Volume | 24 |
DOIs | |
Publication status | Published - Sept 2020 |
Externally published | Yes |
Keywords
- FCC phase
- Lattice parameter
- Stress-induced
- TiH
- TiO
ASJC Scopus subject areas
- General Materials Science
- Mechanics of Materials
- Materials Chemistry