Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations
Glass-ceramics are widely utilized in diverse industrial applications, such as display panels and automotive components, owing to their exceptional mechanical strength. The properties of such materials can be precisely tailored by adjusting critical parameters, including chemical composition and cry...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-02-01
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| Series: | Heliyon |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844025007133 |
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| author | Domenica Rodriguez Hyung Sub Sim Eungyo Choi Sung-Yup Kim Jinsu Nam Seungho Kim Sungwook Leo Hong |
| author_facet | Domenica Rodriguez Hyung Sub Sim Eungyo Choi Sung-Yup Kim Jinsu Nam Seungho Kim Sungwook Leo Hong |
| author_sort | Domenica Rodriguez |
| collection | DOAJ |
| description | Glass-ceramics are widely utilized in diverse industrial applications, such as display panels and automotive components, owing to their exceptional mechanical strength. The properties of such materials can be precisely tailored by adjusting critical parameters, including chemical composition and crystal additives. Despite their significance, the underlying mechanisms by which these parameters affect the fracture and thermal behaviors of glass-ceramics remain insufficiently understood. To address this, we utilized reactive molecular dynamics (RMD) simulations to fundamentally investigate the behaviors of various glass-ceramic materials at the atomic scale. The RMD results provide valuable insights into the mechanical and thermal properties of glass-ceramics, demonstrating that substituting Li/Al in the base glass significantly enhances these properties, while the incorporation of crystal grains further improves the mechanical performance of the amorphous glass-ceramics. These findings advance the fundamental understanding of glass-ceramics and support the development of innovative materials for technological and manufacturing applications. |
| format | Article |
| id | doaj-art-47205c9cb6df4fcd8f64d8a845c4cd73 |
| institution | Kabale University |
| issn | 2405-8440 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj-art-47205c9cb6df4fcd8f64d8a845c4cd732025-02-08T05:00:42ZengElsevierHeliyon2405-84402025-02-01113e42333Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulationsDomenica Rodriguez0Hyung Sub Sim1Eungyo Choi2Sung-Yup Kim3Jinsu Nam4Seungho Kim5Sungwook Leo Hong6Department of Physics and Engineering, California State University, Bakersfield, CA, 93311, United StatesDepartment of Aerospace Engineering, Sejong University, Gwangjin-gu, Seoul, 05006, Republic of Korea; Corresponding author. Department of Aerospace Engineering, Sejong University, Gwangjin-gu, Seoul, 05006, Republic of Korea.Department of Aerospace Engineering, Sejong University, Gwangjin-gu, Seoul, 05006, Republic of KoreaDepartment of Physics, University of Texas at El Paso, El Paso, TX, 79968, United StatesMobile Display Development Center, Samsung Display Co., Ltd., Yongin-si, Gyeonggi-do, Republic of KoreaMobile Display Development Center, Samsung Display Co., Ltd., Yongin-si, Gyeonggi-do, Republic of Korea; Corresponding author. Mobile Display Development Center, Samsung Display Co., Ltd., Yongin-si, Gyeonggi-do, Republic of Korea.Department of Physics and Engineering, California State University, Bakersfield, CA, 93311, United States; Department of Mechanical Engineering, Loyola Marymount University, Los Angeles, CA, 90045, United States; Corresponding author. Department of Physics and Engineering, California State University, Bakersfield, CA, 93311, United States.Glass-ceramics are widely utilized in diverse industrial applications, such as display panels and automotive components, owing to their exceptional mechanical strength. The properties of such materials can be precisely tailored by adjusting critical parameters, including chemical composition and crystal additives. Despite their significance, the underlying mechanisms by which these parameters affect the fracture and thermal behaviors of glass-ceramics remain insufficiently understood. To address this, we utilized reactive molecular dynamics (RMD) simulations to fundamentally investigate the behaviors of various glass-ceramic materials at the atomic scale. The RMD results provide valuable insights into the mechanical and thermal properties of glass-ceramics, demonstrating that substituting Li/Al in the base glass significantly enhances these properties, while the incorporation of crystal grains further improves the mechanical performance of the amorphous glass-ceramics. These findings advance the fundamental understanding of glass-ceramics and support the development of innovative materials for technological and manufacturing applications.http://www.sciencedirect.com/science/article/pii/S2405844025007133Glass-ceramicsFractureThermal expansionCrystal additivesMolecular dynamics simulation |
| spellingShingle | Domenica Rodriguez Hyung Sub Sim Eungyo Choi Sung-Yup Kim Jinsu Nam Seungho Kim Sungwook Leo Hong Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations Heliyon Glass-ceramics Fracture Thermal expansion Crystal additives Molecular dynamics simulation |
| title | Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations |
| title_full | Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations |
| title_fullStr | Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations |
| title_full_unstemmed | Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations |
| title_short | Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations |
| title_sort | computational fracture and thermal analysis of glass ceramics using reaxff reactive molecular dynamics simulations |
| topic | Glass-ceramics Fracture Thermal expansion Crystal additives Molecular dynamics simulation |
| url | http://www.sciencedirect.com/science/article/pii/S2405844025007133 |
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