In this report, the evolution of the local atomic structure of the Zr50Nb50
melt was investigated by applying temperature (2600 to 300 K) and pressure (0
to 50 Gpa) using classical molecular dynamics simulations. To gain clear
insight into the structural evolution during quenching, we used various methods
of structural analysis such as the radial distribution function g(r),
coordination number, bond angle distribution, and Voronoi tessellation. We
found that the icosahedral motifs (which are the signature of the short-range
ordering) and distorted BCC-like clusters dominate in the liquid and glass
region under 0 and 5 Gpa external pressure. A first-order phase transition to a
crystal-like structure was observed at 10, 15, and 20 Gpa external pressure at
1400, 1500, and 1600 K, respectively. Before the first-order phase transition,
the system was dominated by icosahedral and distorted BCC-like clusters. When
the temperature is lowered further below the glass transition at 10,15, and 20
Gpa external pressure, all structural analyses show that the solidified system
consists mainly of body-centered cubic-like clusters in the case of our
specific cooling rate of 1012 K/s.Comment: 11 figure