"Thermodynamic and Mechanical Stability of Ti-based Materials"

Titanium as a base material contracts numerous applications because of its properties favorable for product prerequisites. The lightweight of Ti combined with mechanical strength makes it inevitable in aerospace, medical implants, clinical gadgets and military armor applications. In view of the escalating energy crisis, materials for renewable energy production and utilization are widely searched. Titanium-based materials have high importance pertinent to renewable energy sources, viz. (i) as a potential catalyst for hydrogen fuels, (ii) active material in photo-electrochemical devices, (iii) electrode materials in rechargeble batteries etc.

We have utilized DFT-based computations and newly developed methodologies for exploring the functional properties of Ti based materials. For instance, we have shown that TiF4 additive has superior catalytic activity on the decomposition of solid-state hydrogen-storage materials such as MgH2, Mg(BH4)2 and Mg(AlH4)2. TiF4 because of its unique crystalline structure and ionic bonding, enables reduction of desorption energy of metal hydrides by decreasing the metal-hydrogen bond energy.

In order to throw specific spotlight on the reaction pathways of H2 production, for the first time, we have calculated the energetics of interim products obtained during the H2 dissociation from the magnesium hydrides when added with TiFx (x = 4, 3, and 2). From this novel procedure we are able to bring unique insights on the reaction pathways of H2 production in MgH2. This enables to optimize the molar concentration of the catalysts and elucidates its effect on the H2 release.

We have extracted the single-crystal elastic constants of titanium fluorides (TiFx; x=4,3, and 2) by applying the deformation force. We have exclusively focused on the structural stability pertinent to mechanical properties. The mechanical behavior of the materials has been derived from the elastic constants. Surprisingly, we found that the resultant elastic modulus is close to that of bone and higher than the current dental-filling material, making them suitable for bio-implant applications.