Novel modifications of Ti4Nb alloy: a multi-methodological approach

Abstract

In the context of titanium-based bio-implant alloys and their potential ability to osseointegrate, the structure modifications of the Ti4Nb phase present in the Ti-45Nb (wt.%) alloy microstructure have been investigated using a multi-methodological approach, especially considering its behavior under extreme conditions. Where, the stoichiometric Ti4Nb phases are predicted by means of data mining (DM) and evolutionary algorithms (EA), while the appearance of ordered and/or disordered intermetallic phases are investigated using Special Quasi-random Structures (SQS) and supercell approaches. Each of the generated structure candidates is subjected to local minimization using Density Functional Theory (DFT). Moreover, in the proposition of structure-property correlations of the alloy implant, aspects of mechanical properties are discussed for the most relevant Ti4Nb structures predicted. This study provides diverse structural insights into the development of Ti-Nb-based alloy materials for biomedical implant applications.