A High-Throughput Computational Study on the Stability of Ni- and Ti-Doped Zr 2 Fe Alloys

Zr 2 Fe alloys have been widely used in fusion energy and hydrogen energy for hydrogen storage. However, disproportionation reactions occur easily in Zr-based alloys at medium and high temperatures, which greatly reduces the storage capacity of the alloys, and is not conducive to repeated cycle applications. The doping of Zr-based alloys with appropriate transition metal elements has been found to significantly improve their H storage properties and prevent hydrogen disproportionation. A convenient approach is required to efficiently predict the desirable doped structures that are physically stable with optimal properties. In this paper, based on the MatCloud High-Throughput Material Integrated Computing Platform (MatCloud), an automated process algorithm was established to solve the disproportionation reaction of Zr 2 Fe. Rather than testing the doping materials one by one, such high-throughput material screening is effective in reducing the computational time. The structural stability of modified Zr 2 Fe alloys, with different doping elements and doping concentrations, is systematically studied. The results indicate that the maximum doping concentration of Ni-doped Zr 2 Fe is 33 at%, and beyond this doping concentration, Zr 2 (Fe 1−x Ni x ) phases become unstable. While Ti doping Zr 2 Fe will form a new phase, the overall hydrogen absorption capacity may have been affected by the decrease in the phase content of Zr 2 Fe in the main phase. The present study can shed valuable light on the design of high-performance Zr-based alloys for fusion energy and hydrogen storage.