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Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations

Molecular simulations are currently receiving significant attention for their ability to offer a microscopic perspective that explains macroscopic phenomena. An essential aspect is the accurate characterization of molecular structural parameters and the development of realistic numerical models. Thi...

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Autores principales: Hong, Yiqiang, Zhu, Yu, Du, Youpei, Che, Zhe, Qu, Guoxin, Li, Qiaosheng, Yuan, Tingting, Yang, Wei, Dai, Zhen, Han, Weijian, Ma, Qingsong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10532553/
https://www.ncbi.nlm.nih.gov/pubmed/37763360
http://dx.doi.org/10.3390/ma16186082
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author Hong, Yiqiang
Zhu, Yu
Du, Youpei
Che, Zhe
Qu, Guoxin
Li, Qiaosheng
Yuan, Tingting
Yang, Wei
Dai, Zhen
Han, Weijian
Ma, Qingsong
author_facet Hong, Yiqiang
Zhu, Yu
Du, Youpei
Che, Zhe
Qu, Guoxin
Li, Qiaosheng
Yuan, Tingting
Yang, Wei
Dai, Zhen
Han, Weijian
Ma, Qingsong
author_sort Hong, Yiqiang
collection PubMed
description Molecular simulations are currently receiving significant attention for their ability to offer a microscopic perspective that explains macroscopic phenomena. An essential aspect is the accurate characterization of molecular structural parameters and the development of realistic numerical models. This study investigates the surface morphology and elemental distribution of silicon nitride fibers through TEM and EDS, and SEM and EDS analyses. Utilizing a customized molecular dynamics approach, molecular models of amorphous and multi-interface silicon nitride fibers with complex structures were constructed. Tensile simulations were conducted to explore correlations between performance and molecular structural composition. The results demonstrate successful construction of molecular models with amorphous, amorphous–crystalline interface, and mixed crystalline structures. Mechanical property characterization reveal the following findings: (1) The nonuniform and irregular amorphous structure causes stress concentration and crack formation under applied stress. Increased density enhances material strength but leads to higher crack sensitivity. (2) Incorporating a crystalline reinforcement phase without interfacial crosslinking increases free volume and relative tensile strength, improving toughness and reducing crack susceptibility. (3) Crosslinked interfaces effectively enhance load transfer in transitional regions, strengthening the material’s tensile strength, while increased density simultaneously reduces crack propagation.
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spelling pubmed-105325532023-09-28 Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations Hong, Yiqiang Zhu, Yu Du, Youpei Che, Zhe Qu, Guoxin Li, Qiaosheng Yuan, Tingting Yang, Wei Dai, Zhen Han, Weijian Ma, Qingsong Materials (Basel) Article Molecular simulations are currently receiving significant attention for their ability to offer a microscopic perspective that explains macroscopic phenomena. An essential aspect is the accurate characterization of molecular structural parameters and the development of realistic numerical models. This study investigates the surface morphology and elemental distribution of silicon nitride fibers through TEM and EDS, and SEM and EDS analyses. Utilizing a customized molecular dynamics approach, molecular models of amorphous and multi-interface silicon nitride fibers with complex structures were constructed. Tensile simulations were conducted to explore correlations between performance and molecular structural composition. The results demonstrate successful construction of molecular models with amorphous, amorphous–crystalline interface, and mixed crystalline structures. Mechanical property characterization reveal the following findings: (1) The nonuniform and irregular amorphous structure causes stress concentration and crack formation under applied stress. Increased density enhances material strength but leads to higher crack sensitivity. (2) Incorporating a crystalline reinforcement phase without interfacial crosslinking increases free volume and relative tensile strength, improving toughness and reducing crack susceptibility. (3) Crosslinked interfaces effectively enhance load transfer in transitional regions, strengthening the material’s tensile strength, while increased density simultaneously reduces crack propagation. MDPI 2023-09-05 /pmc/articles/PMC10532553/ /pubmed/37763360 http://dx.doi.org/10.3390/ma16186082 Text en © 2023 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
Hong, Yiqiang
Zhu, Yu
Du, Youpei
Che, Zhe
Qu, Guoxin
Li, Qiaosheng
Yuan, Tingting
Yang, Wei
Dai, Zhen
Han, Weijian
Ma, Qingsong
Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations
title Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations
title_full Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations
title_fullStr Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations
title_full_unstemmed Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations
title_short Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations
title_sort atomistic construction of silicon nitride ceramic fiber molecular model and investigation of its mechanical properties based on molecular dynamics simulations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10532553/
https://www.ncbi.nlm.nih.gov/pubmed/37763360
http://dx.doi.org/10.3390/ma16186082
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