Akademik Veri Yönetim Sistemi
Materials Today Communications, cilt.37, 2023 (SCI-Expanded)
Intermetallic compounds in B2 structure which have low density, fracture, and high strength have important applications in different engineering applications. For energy storage apparatus, the researchers have investigated new materials to improve effective efficiency in energy storage devices such as batteries and green energy technologies. The investigation of transition metal–aluminide alloys has increased due to their attractive elastic features. Like many hydrogen storage alloys, B2-type hydrogen storage alloys such as ZrCo utilize the systems of hydrogen storage in atomic gaps. If hydrogen atoms settle in the interstitial spaces, lattice expansion forms due to lattice distortion. Since plastic and elastic deformations change pressure and temperature, they are important for the material during hydrogen desorption and absorption. According to the literature, element doping effects boost hydrogen storage sufficiency. The effects of Ni- and Pd-substituted dopants on hydrogen storage, electronic and elastic features of a Cobalt-Aluminum alloy were performed using the first-principles calculations with and without spin-polarized configurations. Obtained lattice parameters for Co8Al8 are good agreement with literature values. Interstitial H doping has changed the crystal structure from cubic (BCC) to tetragonal. It is concluded that all investigated CoAl alloys included H doping has negative formation energies showing thermodynamically stabilities. All investigated alloys are stable mechanically and dynamically. Doping of H2 atoms to CoAl changes from a brittle to ductile nature. Also, Ni contributions improve ductility behavior to improve the cycle performance of the Co7NiAl8 and Co8Al7Ni alloy. It can be concluded from electronic band structure that they exhibite metallic behavior. Our obtained gravimetric and volumetric capacities which are comparable with B2 hydrogen storage material such as ZrCo, FeAl, indicate that CoAl alloys may be suitable for hydrogen storage applications.