Computational studies on titanium based materials for dental and energy applications

Abstract

Materials have been influencing the evolution of mankind because newlinethe very essence of cultural development is defined by the inter-dependency newlineof materials. Indeed dramatic advancements have taken place in improving newlinethe material property thanks to the scientific breakthroughs. Current research newlinedevelopments place emphasis on materials, and researchers are crisscrossing newlinethe periodic table for new materials with improved properties. Though a few newlinecutting-edge materials are found that are immensely useful to the modern life, newlinetheir properties remain unexplored and unveiled. Nowadays, the underlying newlineatomic properties can be beautifully explained with the aid of ab-initio newlinecalculations that provide substantial supporting information to the experimental newlineobservations by solving the many-body equations. newlineTitanium is a proprietary metal and its role is inevitable in our daily newlinelife due its low-cost abundance. Ti and Ti-based materials are of premier choice newlinein the never ending quest for cost-effective, environmentally benign materials. newlineTitanium has diverse applications and plays an indispensable role in the field of newlineenergy storage device, photo catalysis, catalysis, industrial, aviation and medical newlineapplications. Though Titanium materials ingrained their success in a range of newlinefields, atomic scale understanding for a few of them are still lacking. Hence in newlinethis study, we identified a few experimentally unresolved problems regarding newlineTitanium materials and addressed them with the accurate Density Functional newlineTheory (DFT) at 0K and finite temperature DFT calculation which are employed newlinein the packages VASP and EMTO-CPA, respectively. newline