An ab initio simulation and experimental studies of the glass-forming ability and properties of Al86Ni(14-x)Zrx (x = 1∼7) alloys

In this paper, glass-forming ability (GFA) and thermal stability of melt-spun Al-Ni-Zr amorphous ribbons with different Zr content were investigated via X-ray diffraction, transmission electron microscope and differential scanning calorimetry. The electrochemical performance and hardness performance of the ribbons with different amorphous content were analyzed. It is shown that with the addition of Zr, the amorphous content and corrosion resistance first increases and then decreases. However, the hardness of the ribbons with a minor fraction of the amorphous content is the highest. To further study the influence of the Zr element on the GFA of Al-Ni-Zr alloys, ab initio molecular dynamics simulation was used to calculate the atomic structure, coordination number, and Voronoi polyhedron. The calculation results show that adding an appropriate amount of Zr affects the interaction between atoms, causing significant changes in the local structure and increasing the content of the icosahedron to improve the GFA.