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Structural Transformation in Liquid Tellurium from Stillinger-Weber Potential
1 , 2 , 3 , 3 , 2 , * 4
1  Department of Nanoscience and Technology, Research Institute of Physics and Chemistry, Jeonbuk National University, Jeonju 54896, Korea
2  Department of Chemistry, Research Institute of Physics and Chemistry, Jeonbuk National University, Jeonju 54896, Korea
3  Department of Bioactive Material Sciences, Jeonbuk National University, Jeonju 54896, Korea
4  Textile Engineering, Chemistry and Science, North Carolina State University, 2401 Research Dr., Raleigh, NC 27695-8301, USA

Published: 12 November 2020 by MDPI in 2nd International Online-Conference on Nanomaterials session Poster
Abstract:

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.

Keywords: Liquid Tellurium; Stillinger-Weber Potential; molecular dynamics simulations; super-cooled liquid state
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