Crystallization mechanism of liquid tellurium from classical molecular dynamics simulation

HG Abbas and JR Hahn, MATERIALS CHEMISTRY AND PHYSICS, 240, 122235 (2020).

DOI: 10.1016/j.matchemphys.2019.122235

Crystallization of liquid tellurium (Te) has been studied using classical molecular dynamics at different temperatures ranging from 1500 K to 300 K. The local structural changes in pair-correlation functions, structure factor, bond angle distribution functions, Honeycutt-Anderson index, Voronoi tessellation, and coordination number were observed. Our calculations show that upon quenching icosahedral short-range order dominates M a stable and supercooled liquid state. The system transforms into super-cooled with distorted icosahedral like motifs at 600 K and body-centered cubic like a phase after 600 K. The diffusion coefficient shows fair accordance with the experimental and tight-binding model of liquid tellurium near the melting point.

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