Anomalies in the dynamics of a metallic glass-forming liquid under super-high pressure

Abstract The atomic dynamics of a Zr50Cu50 metallic glass-forming liquid has been investigated in isothermal compression by using molecular dynamics simulations. It is found that the mean square displacement (MSD) for Zr is unexpectedly larger than that for Cu under super-high pressures. This interesting result challenges our understanding that the Cu atoms are always faster than Zr atoms in normal liquids, suggesting that the atomic dynamics for Zr becomes extraordinary under super-high pressure. We found that the shorter-bonded Zr atoms can be formed under-super high pressure because of the remarkable softness of Zr-Zr bonding ways. Further studies suggest that this special local structure is responsible for the unexpected atomic dynamics of Zr. These results shed light on the understanding of the inimitable dynamics in Zr-based metallic glass-forming liquids under super-high pressure.