First principles study of the elastic properties of magnesium and iron based bio-resorbable alloys

In the present study, the Density Functional Theory (DFT) implemented in the VASP package has been used to investigate the effects of alloying of different elements deemed biocompatible (Ca, Zn, Li, Zr, Y, Sr, Mn, Ag, RE) when introduced into the Mg and Fe crystal lattice. In particular, the study has been conducted to investigate the general elastic properties, such as bulk modulus, shear modulus, Young's modulus and Poisson's ratio of various Mg- and Fe-based alloys, the results serving to identify candidate bio-resorbable materials potentially suitable for cardiovascular, bronchotracheal, orthopedic and craniofacial applications.