  Molecular dynamics simulations were performed for five monatomic metallic
liquids and the atomic structural characteristics and dynamical properties were
systematically investigated and compared for understanding the underlying
structural basis of liquid properties, such as glass-forming ability. All
simulated monatomic liquids exhibit similar structural characteristics and
temperature evolution. However, the degree varies significantly in different
liquids. It is found that the atomic structures in liquid Cu, Ta, and Fe are
quite similar. However, liquid Ta exhibits more ordered and more densely packed
structure features, with more populated icosahedral-like atomic ordering and
five-fold HA indexes, less Voronoi entropy, and more regular tetrahedral
configurations. Moreover, the increase of crystal-like clusters in liquid Ta
slows down with decreasing temperature, and the icosahedral-like clusters
increase more quickly, exceeding crystal-like ones, in contrast to other
liquids. On the contrary, the atomic structures of liquid Al and Zr are more
similar, much more disordered and more loosely packed. Furthermore, liquid Ta
exhibits more slow and heterogeneous dynamics, which could be facilitated by
the particular atomic structures of liquid Ta. Both the atomic structure and
dynamics features in liquid Ta favor its glass formation. Our findings provide
comprehensive structural and dynamical information for better understanding GFA
and crystallization in these typical monatomic liquids.
