Electronic Origin of α″ to ß Phase Transformation in Ti-Nb-Based Thin Films upon Hf Microalloying.

We present results on thin Ti-Nb-based films containing Hf at various concentrations grown by magnetron sputtering. The films exhibit α" patterns at Hf concentrations up to 11 at.%, while at 16 at.% Hf, the ß-phase emerges as a stable structure. These findings were consolidated by ab initio calculations, according to which the α"-ß transformation is manifested in the calculation of the electronic band energies for Hf contents between 11 and 18 at.%. It turns out that the ß-phase transition originates from the Hf 5d contributions at the Fermi level and the Hf 6s hybridizations at low energies in the electronic density of states. Bonding-anti-bonding first neighbor features existing in the shifted plane destabilize the α″-phase, especially at high Hf concentrations, while the covalent-like features in the first neighborhood stabilize the corresponding plane of the ß-phase. Thin films measurements and bulk total energy calculations agree that the lattice constants of both α″ and ß phases increase upon Hf substitution. These results are important for the understanding of ß-Ti-based alloys formation mechanisms and can be used for the design of suitable biocompatible materials.

Elastic softening of ß-type Ti-Nb alloys by indium (In) additions.

Recent developments showed that ß-type Ti-Nb alloys are good candidates for hard tissue replacement and repair. However, their elastic moduli are still to be further reduced to match Young׳s modulus values of human bone, in order to avoid stress shielding. In the present study, the effect of indium (In) additions on the structural characteristics and elastic modulus of Ti-40 Nb was investigated by experimental and theoretical (ab initio) methods. Several ß-type (Ti-40 Nb)-xIn alloys (with x ≤ 5.2 wt%) were produced by cold-crucible casting and subsequent heat treatments (solid solutioning in the ß-field followed by water quenching). All studied alloys completely retain the ß-phase in the quenched condition. Room temperature mechanical tests revealed ultimate compressive strengths exceeding 770 MPa, large plastic strains (>20%) and a remarkable strain hardening. The addition of up to 5.2 wt% indium leads to a noticeable decrease of the elastic modulus from 69 GPa to 49 GPa, which is closer to that of cortical bone (<30 GPa). Young's modulus is closely related to the bcc lattice stability and bonding characteristics. The presence of In atoms softens the parent bcc crystal lattice, as reflected by a lower elastic modulus and reduced yield strength. Ab initio and XRD data agree that upon In substitution the bcc unit cell volume increases almost linearly. The bonding characteristics of In were studied in detail, focusing on the energies that appeared from the EDOSs significant for possible hybridizations. It came out that minor In additions introduce low energy states with s character that present antibonding features with the Ti first neighboring atoms as well as with the Ti-Nb second neighboring atoms thus weakening the chemical bonds and leading to elastic softening. These results could be of use in the design of low rigidity ß-type Ti-alloys with non-toxic additions, suitable for orthopedic applications.

Controlling the orientation, edge geometry, and thickness of chemical vapor deposition graphene.

We report that the shape, orientation, edge geometry, and thickness of chemical vapor deposition graphene domains can be controlled by the crystallographic orientations of Cu substrates. Under low-pressure conditions, single-layer graphene domains align with zigzag edges parallel to a single <101> direction on Cu(111) and Cu(101), while bilayer domains align to two directions on Cu(001). Under atmospheric pressure conditions, hexagonal domains also preferentially align. This discovery can be exploited to generate high-quality, tailored graphene with controlled domain thickness, orientations, edge geometries, and grain boundaries.