A novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramics
To investigate the anisotropic properties of brittle-prone transparent alumina ceramics (TACs) and guide the optimized design of material modification, this study employed a novel molecular dynamics (MD) approach to reproduce and analyze the anisotropic micromechanical behaviors of TACs during nanoi...
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Elsevier
2025-07-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785425016874 |
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| author | Jiajun Chen Meiqing Guo Shaoying Zhang Xinyue Wang Xingming Zhu Zhenhua Song Zhiqiang Li |
| author_facet | Jiajun Chen Meiqing Guo Shaoying Zhang Xinyue Wang Xingming Zhu Zhenhua Song Zhiqiang Li |
| author_sort | Jiajun Chen |
| collection | DOAJ |
| description | To investigate the anisotropic properties of brittle-prone transparent alumina ceramics (TACs) and guide the optimized design of material modification, this study employed a novel molecular dynamics (MD) approach to reproduce and analyze the anisotropic micromechanical behaviors of TACs during nanoindentation experiments, with a focus on industrially prevalent A-plane {11 2‾ 0} and C-plane (0001) configurations (denoted as TACs-A and TACs-C, respectively). Nanoindentation experiments and morphological observations revealed distinct failure mechanisms: TACs-C exhibited preferential plastic failure characteristics (i.e., displacement pop-in events) during early indentation stages, whereas TACs-A demonstrated intense plasticity-dominated failure in mid-to-late stages due to superior hardness and elastic modulus, ultimately forming radial-intercrossed crack networks. The MD model incorporating the Embedded Atom Method (EAM) potential successfully replicated experimental phenomena. Critical findings include an HCP-to-FCC phase transformation of O atoms in TACs-A during indentation, dominated by Shockley 1/6<112> and Hirth 1/3<100> dislocations that impede slip motion, thereby enhancing mechanical properties and contributing to higher hardness/elastic modulus. Concurrently, dislocation analysis elucidated the early-stage displacement pop-in events in TACs-C: rapid dislocation proliferation (0–5 Å penetration depth) induced localized stress concentration and abrupt displacement. Finally, two optimization strategies (doping modification and graphene atomic coating) were proposed, providing computational modeling support for TACs material design. |
| format | Article |
| id | doaj-art-159ef19e4625476a8d9c0cb90ca53ea3 |
| institution | DOAJ |
| issn | 2238-7854 |
| language | English |
| publishDate | 2025-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj-art-159ef19e4625476a8d9c0cb90ca53ea32025-08-20T02:40:15ZengElsevierJournal of Materials Research and Technology2238-78542025-07-01373378338710.1016/j.jmrt.2025.07.029A novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramicsJiajun Chen0Meiqing Guo1Shaoying Zhang2Xinyue Wang3Xingming Zhu4Zhenhua Song5Zhiqiang Li6College of Aeronautics and Astronautics, Taiyuan University of Technology, Taiyuan, 030024, ChinaCollege of Aeronautics and Astronautics, Taiyuan University of Technology, Taiyuan, 030024, China; Shanxi Key Laboratory of Material Strength & Structural Impact, Taiyuan University of Technology, Taiyuan, 030024, China; Shanxi Research Center of Basic Discipline of Mechanics, Taiyuan University of Technology, Taiyuan, 030024, China; National Demonstration Center for Experimental Mechanics Education (Taiyuan University of Technology), Taiyuan, 030024, ChinaCollege of Aeronautics and Astronautics, Taiyuan University of Technology, Taiyuan, 030024, ChinaCollege of Aeronautics and Astronautics, Taiyuan University of Technology, Taiyuan, 030024, ChinaCollege of Aeronautics and Astronautics, Taiyuan University of Technology, Taiyuan, 030024, ChinaDepartment of Aeronautics and Astronautics, Fudan University, Shanghai, 200433, ChinaCollege of Aeronautics and Astronautics, Taiyuan University of Technology, Taiyuan, 030024, China; Shanxi Key Laboratory of Material Strength & Structural Impact, Taiyuan University of Technology, Taiyuan, 030024, China; Shanxi Research Center of Basic Discipline of Mechanics, Taiyuan University of Technology, Taiyuan, 030024, China; National Demonstration Center for Experimental Mechanics Education (Taiyuan University of Technology), Taiyuan, 030024, China; Corresponding author. College of Aeronautics and Astronautics, Taiyuan University of Technology, Taiyuan, 030024, China.To investigate the anisotropic properties of brittle-prone transparent alumina ceramics (TACs) and guide the optimized design of material modification, this study employed a novel molecular dynamics (MD) approach to reproduce and analyze the anisotropic micromechanical behaviors of TACs during nanoindentation experiments, with a focus on industrially prevalent A-plane {11 2‾ 0} and C-plane (0001) configurations (denoted as TACs-A and TACs-C, respectively). Nanoindentation experiments and morphological observations revealed distinct failure mechanisms: TACs-C exhibited preferential plastic failure characteristics (i.e., displacement pop-in events) during early indentation stages, whereas TACs-A demonstrated intense plasticity-dominated failure in mid-to-late stages due to superior hardness and elastic modulus, ultimately forming radial-intercrossed crack networks. The MD model incorporating the Embedded Atom Method (EAM) potential successfully replicated experimental phenomena. Critical findings include an HCP-to-FCC phase transformation of O atoms in TACs-A during indentation, dominated by Shockley 1/6<112> and Hirth 1/3<100> dislocations that impede slip motion, thereby enhancing mechanical properties and contributing to higher hardness/elastic modulus. Concurrently, dislocation analysis elucidated the early-stage displacement pop-in events in TACs-C: rapid dislocation proliferation (0–5 Å penetration depth) induced localized stress concentration and abrupt displacement. Finally, two optimization strategies (doping modification and graphene atomic coating) were proposed, providing computational modeling support for TACs material design.http://www.sciencedirect.com/science/article/pii/S2238785425016874Transparent alumina ceramicsMicromechanical propertiesNanoindentation experimentCrack observationMolecular dynamics simulationModel optimization and enhancement |
| spellingShingle | Jiajun Chen Meiqing Guo Shaoying Zhang Xinyue Wang Xingming Zhu Zhenhua Song Zhiqiang Li A novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramics Journal of Materials Research and Technology Transparent alumina ceramics Micromechanical properties Nanoindentation experiment Crack observation Molecular dynamics simulation Model optimization and enhancement |
| title | A novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramics |
| title_full | A novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramics |
| title_fullStr | A novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramics |
| title_full_unstemmed | A novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramics |
| title_short | A novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramics |
| title_sort | novel molecular dynamics approach to simulate micromechanical behavior in characteristic crystallographic planes of transparent alumina ceramics |
| topic | Transparent alumina ceramics Micromechanical properties Nanoindentation experiment Crack observation Molecular dynamics simulation Model optimization and enhancement |
| url | http://www.sciencedirect.com/science/article/pii/S2238785425016874 |
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