Effect of Ta content on elastic properties and magnetic properties of Zr-Ta binary alloys via first-principles calculation

Abstract β -type Zirconium alloys are promising biomedical implant materials, the elastic and magnetic properties of which are of great importance to be studied. In this work, β -type Zr 1-x Ta x binary alloys (x = 0.0625, 0.125, 0.1875, 0.25, 0.3125, 0.375, 0.4375, 0.50, 0.5625, 0.625, 0.6875, 0.75, 0.8125, 0.875, 0.9375) were established. The effects of Ta content on lattice constant, elastic properties and magnetic properties of β -type Zr-Ta alloys were investigated via first-principles calculations, the calculated results were also verified through experiments. The results shown that with the increase of Ta content, the lattice constant and total energy of β -type Zr-Ta alloys gradually decreased, the elastic moduli of E , K and G increased on the whole, and the magnetic moment generally increased first and then decreased. The changing trend of elastic and magnetic properties were consistent between experimental and calculated results. Notably, Zr 0.875 Ta 0.125 exhibited the lowest Young’s modulus and magnetic susceptibility among the β -type Zr-Ta alloys, which was one-third that of Ti-6Al-4V, meeting the requirements for low Young’s modulus and low magnetism, and can be anticipated to be promising biomedical implant materials.