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Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study

The present article is aimed to investigate influence of the heating rate, temperature (T), pressure (P) on the structure and phase transition of amorphous Ni material with heating rate 2 × 10(5), 2 × 10(6) and 2 × 10(7) K/s at T = 300 K; T = 300, 400, 500, 600, 700, 800, 900 and 1000 K at heating r...

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Detalles Bibliográficos
Autores principales: Dang Thi Minh, Hue, Coman, Gelu, Nguyen Quang, Hoc, Nguyen Trong, Dung
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7689414/
https://www.ncbi.nlm.nih.gov/pubmed/33294691
http://dx.doi.org/10.1016/j.heliyon.2020.e05548
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author Dang Thi Minh, Hue
Coman, Gelu
Nguyen Quang, Hoc
Nguyen Trong, Dung
author_facet Dang Thi Minh, Hue
Coman, Gelu
Nguyen Quang, Hoc
Nguyen Trong, Dung
author_sort Dang Thi Minh, Hue
collection PubMed
description The present article is aimed to investigate influence of the heating rate, temperature (T), pressure (P) on the structure and phase transition of amorphous Ni material with heating rate 2 × 10(5), 2 × 10(6) and 2 × 10(7) K/s at T = 300 K; T = 300, 400, 500, 600, 700, 800, 900 and 1000 K at heating rate 2 × 10(6) K/s; T = 300, 621 and 900 K at P = 1, 2, 3, 4 and 5 GPa by molecular dynamics simulation method with Sutton-Chen embedded potential and periodic boundary conditions. The structure of amorphous Ni material determined through the radial distribution function, the total energy, the size and the average coordination number. The phase transition and the glass transition temperature determined through the relationship between the total energy and temperature. The result shows that when the heating rate increases, the first peak's position for the radial distribution function is 2.45 Å and a constant, the first peak's height, the total energy and the size increase, the average coordination number decreases from 13 to 12. When temperature increases from 300 to 1000 K at P = 0 GPa, the position decreases from 2.45 Å to 2.40 Å, the average coordination number is 13 and a constant, glass transition temperature is 631 K, the total energy increases, the size increases and happens the phase transition from the amorphous state to the liquid state. When pressure increases from 0 GPa to 5 GPa at T = 300, 621 and 900 K, the position decreases, the height increases, the total energy increases, the size decreases, the average coordination number decreases from 13 to 12, that shows with amorphous Ni material when increasing heating rate, T, P lead to structural change, phase transition of materials is significant.
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spelling pubmed-76894142020-12-07 Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study Dang Thi Minh, Hue Coman, Gelu Nguyen Quang, Hoc Nguyen Trong, Dung Heliyon Research Article The present article is aimed to investigate influence of the heating rate, temperature (T), pressure (P) on the structure and phase transition of amorphous Ni material with heating rate 2 × 10(5), 2 × 10(6) and 2 × 10(7) K/s at T = 300 K; T = 300, 400, 500, 600, 700, 800, 900 and 1000 K at heating rate 2 × 10(6) K/s; T = 300, 621 and 900 K at P = 1, 2, 3, 4 and 5 GPa by molecular dynamics simulation method with Sutton-Chen embedded potential and periodic boundary conditions. The structure of amorphous Ni material determined through the radial distribution function, the total energy, the size and the average coordination number. The phase transition and the glass transition temperature determined through the relationship between the total energy and temperature. The result shows that when the heating rate increases, the first peak's position for the radial distribution function is 2.45 Å and a constant, the first peak's height, the total energy and the size increase, the average coordination number decreases from 13 to 12. When temperature increases from 300 to 1000 K at P = 0 GPa, the position decreases from 2.45 Å to 2.40 Å, the average coordination number is 13 and a constant, glass transition temperature is 631 K, the total energy increases, the size increases and happens the phase transition from the amorphous state to the liquid state. When pressure increases from 0 GPa to 5 GPa at T = 300, 621 and 900 K, the position decreases, the height increases, the total energy increases, the size decreases, the average coordination number decreases from 13 to 12, that shows with amorphous Ni material when increasing heating rate, T, P lead to structural change, phase transition of materials is significant. Elsevier 2020-11-19 /pmc/articles/PMC7689414/ /pubmed/33294691 http://dx.doi.org/10.1016/j.heliyon.2020.e05548 Text en © 2020 Published by Elsevier Ltd. http://creativecommons.org/licenses/by-nc-nd/4.0/ This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Research Article
Dang Thi Minh, Hue
Coman, Gelu
Nguyen Quang, Hoc
Nguyen Trong, Dung
Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study
title Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study
title_full Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study
title_fullStr Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study
title_full_unstemmed Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study
title_short Influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous Ni material: A molecular dynamics study
title_sort influence of heating rate, temperature, pressure on the structure, and phase transition of amorphous ni material: a molecular dynamics study
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7689414/
https://www.ncbi.nlm.nih.gov/pubmed/33294691
http://dx.doi.org/10.1016/j.heliyon.2020.e05548
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