Effects of Ga on the structural, mechanical and electronic properties of β-Ti-45Nb alloy by experiments and ab initio calculations

Alberta, Ludovico Andrea; Fortouna, Yannick; Vishnu, Jithin; Pilz, Stefan; Gebert, A.; Lekka, Christina; Nielsch, Kornelius; Calin, Mariana

doi:10.1016/j.jmbbm.2023.105728

Cited by 13 publications

(33 citation statements)

References 68 publications

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“…The non-destructive UPT was utilized to assess the properties of the alloy. This technique is widely acknowledged as one of the high precision methods for determining material properties, and it provides both longitudinal and shear elastic constants, while nanoindentation only provides longitudinal data [ 71 , 72 ]. The velocity of ultrasonic waves in the material is related to its elastic properties, and these can be used to estimate the parameters such as E u , B , ν, and Debye temperature (θ D ).…”

Section: Resultsmentioning

confidence: 99%

Assessment of Microstructural, Mechanical and Electrochemical Properties of Ti–42Nb Alloy Manufactured by Electron Beam Melting

et al. 2023

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The β-type Ti–42Nb alloy has been successfully manufactured from pre-alloyed powder using the E-PBF method for the first time. This study presents thorough microstructural investigations employing diverse methodologies such as EDS, XRD, TEM, and EBSD, while mechanical properties are assessed using UPT, nanoindentation, and compression tests. Microstructural analysis reveals that Ti–42Nb alloy primarily consisted of the β phase with the presence of a small amount of nano-sized α″-martensite formed upon fast cooling. The bimodal-grained microstructure of Ti–42Nb alloy comprising epitaxially grown fine equiaxed and elongated equiaxed β-grains with an average grain size of 40 ± 28 µm exhibited a weak texture. The study shows that the obtained microstructure leads to improved mechanical properties. Young’s modulus of 78.69 GPa is significantly lower than that of cp-Ti and Ti–6Al–4V alloys. The yield strength (379 MPa) and hardness (3.2 ± 0.5 GPa) also meet the criteria and closely approximate the values typical of cortical bone. UPT offers a reliable opportunity to study the nature of the ductility of the Ti–42Nb alloy by calculating its elastic constants. XPS surface analysis and electrochemical experiments demonstrate that the better corrosion resistance of the alloy in SBF is maintained by the dominant presence of TiO2 and Nb2O5. The results provide valuable insights into the development of novel low-modulus Ti–Nb alloys, which are interesting materials for additive-manufactured implants with the desired properties required for their biomedical applications.

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Section: Resultsmentioning

confidence: 99%

Assessment of Microstructural, Mechanical and Electrochemical Properties of Ti–42Nb Alloy Manufactured by Electron Beam Melting

et al. 2023

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“…Ag in bulk β-TiNb: In Section 3.1, for the Ti 68 Nb 30 Ag 2 (atomic units at%) alloy a 3 × 3 × 3 supercell (9.831 Å × 9.831 Å × 9.831 Å for the calculated 3.277 Å lattice constant) was considered and a 5 × 5 × 5 k-point sampling was employed by applying periodic boundary condition in the three dimensions (3D) to mimic the bulk system while by reordering the Ti and Nb atoms, a different first neighborhood was achieved for Ag atoms in line with previous calculations [6,21,47]. Section 3.2.…”

Section: Section 31 Ag In β-Tinbmentioning

confidence: 99%

“…The prototypical β-TiNb system we assume is Ti 70 Nb 30 [6,21,47]. Aiming to reveal the energetically favoured Ag sites inside it, we consider Ti 68 Nb 30 Ag 2 (at%) 3 × 3 × 3 supercells (i.e., close to 30 (at%) Nb composition) where the β solid solution phase is stable [6].…”

Section: Ag In β-Tinbmentioning

confidence: 99%

“…Silver complexes with natural extracts have been successfully used to create contact lens hydrogels with anti-microbial properties [15], while the bactericidal activity of silver nanoparticles along with their advantages and disadvantages for cell environment toxicity have also been extensively studied [16]. In addition, doping with other antibacterial elements such as Ga or Cu and oxides has been successfully applied to β-Ti-based alloys revealing antimicrobial ability, and improving bone repair and angiogenesis [19][20][21][22][23]. Ga antibacterial inclusions in β-TiNb result in a stable solid solution with increased strength and Young's modulus due to the new Ga-Ti super sp-like bonding orbitals along specific directions [21].…”

Section: Introductionmentioning

confidence: 99%

“…In addition, doping with other antibacterial elements such as Ga or Cu and oxides has been successfully applied to β-Ti-based alloys revealing antimicrobial ability, and improving bone repair and angiogenesis [19][20][21][22][23]. Ga antibacterial inclusions in β-TiNb result in a stable solid solution with increased strength and Young's modulus due to the new Ga-Ti super sp-like bonding orbitals along specific directions [21]. Furthermore, the inclusion of Ag in the FeMn biodegradable implant induces martensitic transformation due to the creation of local depletion of the electronic charge at the intrinsic stacking fault plane, thus weakening the atomic bonds and gradually increasing the magnetization of the material, creating a material with tunable physical properties suitable for several technological applications [24,25].…”

Section: Introductionmentioning

confidence: 99%

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Electronic and Structural Properties of Antibacterial Ag–Ti-Based Surfaces: An Ab Initio Theoretical Study

Papantoniou-Chatzigiosis,

Galani,

Fylaktopoylou

et al. 2024

Crystals

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Coatings with tunable multifunctional features are important for several technological applications. Ti-based materials have been used in diverse applications ranging from metallic diodes in electronic devices up to medical implants. This work uses ab initio calculations to achieve a more fundamental understanding of the structural and electronic properties of β-TiNb and its passive TiO2 film surfaces upon Ag addition, investigating the alterations in the electronic band gap and the stability of the antibacterial coating. We find that Ag’s 4d electrons introduce localized electron states, characterized by bonding features with the favoured Ti first neighbour atoms, approximately −5 eV below the fermi level in both β-TiNb bulk and surface. Ag’s binding energy on β-TiNb(110) depends on the local environment (the lattice site and the type of bonded surface atoms) ranging from −2.70 eV up to −4.21 eV for the adatom on a four-fold Ti site, offering a variety of options for the design of a stable coating or for Ag ion release. In Ti–O terminated anatase and rutile (001) surfaces, surface states are introduced altering the TiO2 band gap. Silver is bonded more strongly, and therefore creates a more stable antibacterial coat on rutile than on anatase. In addition, the Ag coating exhibits enhanced 4d electron states at the highest occupied state on anatase (001),which are extended from −5 eV up to the Fermi level on rutile (001), which might be altered depending on the coat structural features, thus creating systems with tunable electronic band gap that can be used for the design of thin film semiconductors.

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Mechanical, tribological, corrosion and tribocorrosion properties of ZrNxOy coatings on Ti–45Nb alloys by multi-arc ion plating

Dang,

Yang,

Tian

et al. 2024

J Mater Sci

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Effects of Ga on the structural, mechanical and electronic properties of β-Ti-45Nb alloy by experiments and ab initio calculations

Cited by 13 publications

References 68 publications

Assessment of Microstructural, Mechanical and Electrochemical Properties of Ti–42Nb Alloy Manufactured by Electron Beam Melting

Assessment of Microstructural, Mechanical and Electrochemical Properties of Ti–42Nb Alloy Manufactured by Electron Beam Melting

Electronic and Structural Properties of Antibacterial Ag–Ti-Based Surfaces: An Ab Initio Theoretical Study

Mechanical, tribological, corrosion and tribocorrosion properties of ZrNxOy coatings on Ti–45Nb alloys by multi-arc ion plating

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