Structural Transformation in Liquid Tellurium from Stillinger–Weber Potential †
by
, and
Hafiz Ghulam Abbas
1, 
Kamal Prasad Sapkota
2,
Md. Akherul Islam
3,
Md. Abu Hanif
3
,
Jeasmin Akter
2 and
Jae Ryang Hahn
1,4,* 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
*
Author to whom correspondence should be addressed.
†
Presented at the 2nd International Online-Conference on Nanomaterials, 15–30 November 2020; Available online: https://iocn2020.sciforum.net/ .
Mater. Proc. 2021, 4(1), 83; https://doi.org/10.3390/IOCN2020-07971
Published: 12 November 2020
(This article belongs to the Proceedings of The 2nd International Online-Conference on Nanomaterials)
Abstract
:Structural evolutions in liquid tellurium (Te) are observed by employing molecular dynamics simulations at various temperatures ranging from 1500 K to 300 K. Local structural variations are noticed in radial correlation functions, structure factors, bond angle distribution functions, Honeycutt–Anderson index, Voronoi tessellation, and coordination numbers. Upon quenching, we found that icosahedral short-range motifs dominated in a stable and supercooled liquid state. The first peak of the radial distribution function at 970 K and 722 K is in excellent agreement with the findings of neutron diffraction. The transformation to a supercooled liquid state with distorted icosahedral patterns is observed at 600 K and to a body-centered 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 models. We assume that our findings not only replicate all the remarkable characteristics but also predict useful transition mechanisms through the use of the well-known Stillinger–Weber potential.
Supplementary Materials
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MDPI and ACS Style
Abbas, H.G.; Sapkota, K.P.; Islam, M.A.; Hanif, M.A.; Akter, J.; Hahn, J.R. Structural Transformation in Liquid Tellurium from Stillinger–Weber Potential. Mater. Proc. 2021, 4, 83. https://doi.org/10.3390/IOCN2020-07971
AMA Style
Abbas HG, Sapkota KP, Islam MA, Hanif MA, Akter J, Hahn JR. Structural Transformation in Liquid Tellurium from Stillinger–Weber Potential. Materials Proceedings. 2021; 4(1):83. https://doi.org/10.3390/IOCN2020-07971
Chicago/Turabian StyleAbbas, Hafiz Ghulam, Kamal Prasad Sapkota, Md. Akherul Islam, Md. Abu Hanif, Jeasmin Akter, and Jae Ryang Hahn. 2021. "Structural Transformation in Liquid Tellurium from Stillinger–Weber Potential" Materials Proceedings 4, no. 1: 83. https://doi.org/10.3390/IOCN2020-07971
