Enhanced mechanical and thermophysical properties of Mg2Ca, Al2Ca, and Al4Ca bulk metallic glasses in comparison to crystalline alloys for bone grafting applications: A molecular dynamics investigation

We investigate the glassy-state properties of Mg2Ca, Al2Ca, and Al4Ca from the grafting application viewpoint. We employed classical molecular dynamics to examine the phase transition, structural, thermodynamic, transport, and mechanical properties in the amorphous state. All properties suggest successful simulations of the glass phase at and below the glass transition temperature, ranging between 550 and 689 K for Mg2Ca, Al2Ca, and Al4Ca. Computed results are compared and discussed with the reported findings and known mechanical and thermal properties of the various parts of the human bones and biocomposites. The comparison establishes that the mechanical, thermal, and transport properties significantly improve in the glass phase compared to its crystalline alloy form. At 300 K, studied glasses have densities in close agreement with human bone density. Structural analysis and heat capacity show the second-order phase transition, verifying the formation of the glass structure. The targeted glasses exhibit excellent thermal conductivity and thermal diffusivity compared to other commonly used biocomposites for bone grafting. Furthermore, the simulated elastic properties, viz., the Poisson ratio, G/B ratio, Cauchy's pressure, and yield strength, are in close agreement with the mechanical properties of various parts of human bone. The predicted ductility nature, contrary to the brittle character of Mg2Ca, Al2Ca, and Al4Ca crystalline alloys, proves the superiority of the glassy form for the implant's functioning. The minimum enthalpy of formation and thermodynamic stability of studied compounds benefit the synthesis process; hence, we propose that the studied glasses are persuasive materials for experimental synthesis aimed at bone grating applications.