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In this report, the evolution of the local atomic structure of the Zr50Nb50melt was investigated by applying temperature (2600 to 300 K) and pressure (0to 50 Gpa) using classical molecular dynamics simulations. To gain clearinsight into the structural evolution during quenching, we used various methodsof structural analysis such as the radial distribution function g(r),coordination number, bond angle distribution, and Voronoi tessellation. Wefound that the icosahedral motifs (which are the signature of the short-rangeordering) and distorted BCC-like clusters dominate in the liquid and glassregion under 0 and 5 Gpa external pressure. A first-order phase transition to acrystal-like structure was observed at 10, 15, and 20 Gpa external pressure at1400, 1500, and 1600 K, respectively. Before the first-order phase transition,the system was dominated by icosahedral and distorted BCC-like clusters. Whenthe temperature is lowered further below the glass transition at 10,15, and 20Gpa external pressure, all structural analyses show that the solidified systemconsists mainly of body-centered cubic-like clusters in the case of ourspecific cooling rate of 1012 K/s.

Temperature and Pressure-Induced Atomic Structure Evolution During Solidification of Zr50Nb50 Metallic Melt via Molecular Dynamics Simulation