Structural Transformation in Liquid Tellurium from Stillinger-Weber Potential

Structural evolutions in liquid tellurium (Te) are observed employing molecular dynamics simulations at various temperatures ranging from 1500 K to 300 K. Local structural variations are noticed in radial correlation functions, structure factor, bond angle distribution functions, Honeycutt-Anderson index, Voronoi tessellation, and coordination number. Upon quenching, we find that icosahedral short-range motifs dominate in a stable and supercooled liquid state. The first peak of the radial distribution function at 970 K and 722 K shows excellent agreement with the findings of neutron diffraction. The transformation to a super-cooled liquid state with distorted icosahedral patterns is observed at 600 K and to a body-centred cubic cluster after 600 K. Finally, we also show that near the melting point diffusion coefficient of liquid tellurium is fairly consistent with the tight-binding and experimental purposed models. We assume that our findings not only replicate all the remarkable characteristic but also predict useful transition mechanisms through the use of the well-known Stillinger-Weber potential.