摘要
Laves-phase are among the most abundant groups of alloys with chemical formula AB_(2),known for their hightemperature strength and potential application in hydrogen storage.The Laves-phase generally acts as a strengthening agent,which enhances the strength and durability of alloys at extreme conditions.Consequently,the properties of Lavesphase alloys at extreme conditions attract wide attention.In this study,we investigated the high-pressure phase diagram of Laves-phase alloy HfZn_(2),and discovered a phase transition from C15(space group Fd3m)phase to C14(space group P63/mmc)phase at a pressure above 20 GPa.Based on ab initio simulations,the mechanical,chemical bonding and superconducting properties of high-pressure phase HfZn_(2)were predicted.The ratio of bulk modulus to shear modulus(B/G),a key indicator of mechanical properties in alloys,increases from 1.86 to 4.09 within the pressure range of 50-250 GPa,indicating excellent ductility of the C14 phase of HfZn_(2)under high pressure.Additionally,Zn gains approximately 0.43 electron from Hf at 10 GPa,and the superconducting critical temperature of HfZn_(2)is estimated to be around 0.55 K at 50 GPa.Given that both C14 and C15 phases are common structures in Laves-phase alloys,elucidating the high-pressure behaviors of C14 and C15 phases of HfZn_(2)will enhance the fundamental understanding of properties and potential applications at extreme conditions of Laves-phase alloys.
基金
supported by the Guangxi Natural Sci-ence Foundation(Grant Nos.2025GXNSFAA069277 and GuikeAD23026204).
