In-silico design and experimental validation of TiNbTaZrMoSn to assess accuracy of mechanical and biocompatibility predictive models

Numerical design of TiNbTaZrMoSn alloy preceded its manufacture and mechanical, physico-chemical and in vitro characterisation. The specifications of the alloy required a multi-objective optimisation including lower modulus of elasticity than c.p.Ti, high strength, stabilised beta crystal structure with a low martensitic start temperature, a narrow solidification range and high biocompatibility. The results reveal that there was a good match between the bulk mechanical properties exhibited by the alloy experimentally and those predicted. Regarding surface properties, independent of roughness effects, the oxide thickness and surface zeta-potential, measured in biologically relevant electrolytes and at physiological pH, arose as important factors in osteoblastic activity (i.e., cell proliferation, measured via DNA, protein and metabolite content, and differentiation, via ALP levels), but not in cell adhesion and viability. The thinner oxide layer and lower absolute value of surface zeta-potential on the TiNbTaZrMoSn alloy explain its lesser osteogenic properties (i.e., inhibition of ALP activity) compared to the c.p. Ti. This study demonstrates that the numerical models to predict microstructure and bulk mechanical properties of beta-Ti alloys are robust, but that the prediction of cellular bioactivity lags behind and still requires parameterisation to account for features such as oxide layer composition and thickness, electro-chemical properties and surface charge, and topography to optimise cell response in silico before committing to the costly manufacture and deployment of these alloys in regenerative medicine.

Automated summary

The numerical design of the TiNbTaZrMoSn alloy was conducted before its manufacture to predict its performance, and the experimental results were found to be in good agreement with the predictions. The study highlighted the importance of oxide layer thickness and surface potential in osteogenic activity, while cell adhesion and viability were less affected. The TiNbTaZrMoSn alloy showed slightly lower osteogenic properties compared to c.p. Titanium due to its thinner oxide layer and lower surface potential.