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Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina
The structure, vibrational density of states, and transport coefficients of liquid alumina were studied using molecular dynamics simulations. At the temperature of 2500 K, 3000 K, 3500 K, and 4000 K, systems with three different densities were constructed, respectively, including the configurations...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9736481/ https://www.ncbi.nlm.nih.gov/pubmed/36499865 http://dx.doi.org/10.3390/ma15238370 |
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author | Zhou, Xiaolin Zhou, Yufeng Deng, Ya Zhang, Yumin |
author_facet | Zhou, Xiaolin Zhou, Yufeng Deng, Ya Zhang, Yumin |
author_sort | Zhou, Xiaolin |
collection | PubMed |
description | The structure, vibrational density of states, and transport coefficients of liquid alumina were studied using molecular dynamics simulations. At the temperature of 2500 K, 3000 K, 3500 K, and 4000 K, systems with three different densities were constructed, respectively, including the configurations with densities of 2.81 g/cm(3) and 3.17 g/cm(3), and the relaxed ones with nearly zero pressure at each temperature. With the changes in temperature or density, the transformations on the structural, vibrational and transport properties were discussed. The Born–Mayer–Huggins type of atomic interactions was used, with newly optimized parameters. The analysis of the interatomic correlations indicated that the short-range order of liquid alumina was mainly constructed by AlO(4) tetrahedra, also a certain number of AlO(3) and AlO(5) was present. Meanwhile, the structural transitions on the elemental units occurred as either the temperature or density increased. Two primary frequency bands were observed in each vibrational density of states spectrum, with the higher frequency bands produced by the O atom vibrations, and the lower frequency ones generated by the Al atom vibrations. Self-diffusion coefficients were estimated using the linear behavior of the mean-squared displacement at long time, while by using the Green–Kubo relation during equilibrium molecular dynamics simulations, thermal conductivities and viscosities were calculated. Significantly, the viscosity at 2500 K with a density of 2.81 g/cm(3) was equal to 25.23 mPa s, which was very close to the experimental finding. |
format | Online Article Text |
id | pubmed-9736481 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-97364812022-12-11 Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina Zhou, Xiaolin Zhou, Yufeng Deng, Ya Zhang, Yumin Materials (Basel) Article The structure, vibrational density of states, and transport coefficients of liquid alumina were studied using molecular dynamics simulations. At the temperature of 2500 K, 3000 K, 3500 K, and 4000 K, systems with three different densities were constructed, respectively, including the configurations with densities of 2.81 g/cm(3) and 3.17 g/cm(3), and the relaxed ones with nearly zero pressure at each temperature. With the changes in temperature or density, the transformations on the structural, vibrational and transport properties were discussed. The Born–Mayer–Huggins type of atomic interactions was used, with newly optimized parameters. The analysis of the interatomic correlations indicated that the short-range order of liquid alumina was mainly constructed by AlO(4) tetrahedra, also a certain number of AlO(3) and AlO(5) was present. Meanwhile, the structural transitions on the elemental units occurred as either the temperature or density increased. Two primary frequency bands were observed in each vibrational density of states spectrum, with the higher frequency bands produced by the O atom vibrations, and the lower frequency ones generated by the Al atom vibrations. Self-diffusion coefficients were estimated using the linear behavior of the mean-squared displacement at long time, while by using the Green–Kubo relation during equilibrium molecular dynamics simulations, thermal conductivities and viscosities were calculated. Significantly, the viscosity at 2500 K with a density of 2.81 g/cm(3) was equal to 25.23 mPa s, which was very close to the experimental finding. MDPI 2022-11-24 /pmc/articles/PMC9736481/ /pubmed/36499865 http://dx.doi.org/10.3390/ma15238370 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Zhou, Xiaolin Zhou, Yufeng Deng, Ya Zhang, Yumin Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina |
title | Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina |
title_full | Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina |
title_fullStr | Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina |
title_full_unstemmed | Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina |
title_short | Molecular Dynamics Study on Structure, Vibrational Properties, and Transport Coefficients of Liquid Alumina |
title_sort | molecular dynamics study on structure, vibrational properties, and transport coefficients of liquid alumina |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9736481/ https://www.ncbi.nlm.nih.gov/pubmed/36499865 http://dx.doi.org/10.3390/ma15238370 |
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