In the quest for advanced materials that can revolutionize industries, a recent computational study has shed light on the formation of amorphous phases in titanium-based alloys, offering promising insights for biomedical and energy applications. The research, led by Nayara Pinel Silva, delves into the glass-forming behavior of Ti53Cu39Ni8 and Ti50Cu42Ni8 alloys, utilizing molecular dynamics simulations to uncover their unique properties.
The study, published in ‘Materials Research’ (translated from Portuguese as ‘Pesquisa em Materiais’), employed the LAMMPS code with a hybrid potential to investigate the structural and thermal properties of these alloys. By analyzing X-ray diffraction patterns, pair distribution functions, and Voronoi polyhedra, the researchers confirmed the fully amorphous nature of both alloys. “The simulated and experimental XRD results were in excellent agreement, validating our computational approach,” Silva noted.
One of the key findings was the variation in viscosity with temperature in the supercooled liquid state. The Green-Kubo method revealed that the viscosity change was more pronounced in the Ti50Cu42Ni8 alloy, indicating greater thermal stability of the supercooled liquid near the glass transition temperature (Tg). This stability is attributed to an increase in icosahedral clusters, which reached a 6% volume fraction at 300 K.
The study also determined the liquidus (TL) and solidus (TS) temperatures from heating curves, and the glass transition temperatures (Tg) from cooling curves. Notably, TL, TS, and Tg increased with higher titanium content, suggesting that the Ti53Cu39Ni8 alloy exhibits superior thermal properties. The reduced glass transition temperatures (Trg = Tg/Tₗ) were calculated to be 0.437 for Ti53Cu39Ni8 and 0.430 for Ti50Cu42Ni8.
The implications of this research are significant for the energy sector, particularly in the development of advanced materials for energy storage and conversion devices. The high mechanical strength, low modulus of elasticity, corrosion resistance, and biocompatibility of these titanium-based amorphous alloys make them ideal candidates for various applications, including biomedical implants and energy-related components.
As Silva explained, “The predicted values of Tg from the simulations are in good agreement with experimental measurements, which is a crucial step towards the practical application of these alloys.” This agreement not only validates the computational methods used but also paves the way for further exploration and optimization of these materials.
In the broader context, this research highlights the potential of molecular dynamics simulations in accelerating the discovery and development of advanced materials. By providing a deeper understanding of the glass-forming behavior and thermal properties of titanium-based alloys, this study offers valuable insights that could shape future advancements in the field.
As industries continue to seek materials that can withstand extreme conditions and deliver superior performance, the findings from this research could inspire new innovations and applications, ultimately driving progress in the energy sector and beyond.