{"title":"重新审视 β-SiC $$left\\langle {001} \\right\\rangle$$ 对称倾斜晶界的结构和能量","authors":"Liang Wang, Lei Zhang, Wenshan Yu","doi":"10.1557/s43578-024-01375-9","DOIUrl":null,"url":null,"abstract":"<p>Structures and energetics of grain boundaries (GBs) can significantly modulate various properties of polycrystals. Previous studies focus on the ground-state GB structures of <i>β</i>-SiC while the metastable states are poorly understood. Herein, atomistic simulations are employed to generate metastable structures for a series of <span>\\(\\left\\langle {001} \\right\\rangle\\)</span> symmetric tilt GBs in <i>β</i>-SiC. Structural units (SUs) based on the edge dislocation core structures are defined to characterize the GB structures. All GB structures can be divided into four types according to their different constituent SUs. Various distributions, orderings and combinations of SUs can generate multiple metastable structures with different GB energies. Furthermore, our calculations of low-angle GB energies agree well with the theoretical predictions based on the continuum elasticity theory. Our findings not only enhance the fundamental understanding of the (meta)stable grain boundary energetics and structural characteristics but also have significant implications for micro-structure design and grain boundary engineering in polycrystalline SiC.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\n","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":"14 1","pages":""},"PeriodicalIF":2.7000,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Revisiting the structures and energies of β-SiC $$\\\\left\\\\langle {001} \\\\right\\\\rangle$$ symmetric tilt grain boundaries\",\"authors\":\"Liang Wang, Lei Zhang, Wenshan Yu\",\"doi\":\"10.1557/s43578-024-01375-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Structures and energetics of grain boundaries (GBs) can significantly modulate various properties of polycrystals. Previous studies focus on the ground-state GB structures of <i>β</i>-SiC while the metastable states are poorly understood. Herein, atomistic simulations are employed to generate metastable structures for a series of <span>\\\\(\\\\left\\\\langle {001} \\\\right\\\\rangle\\\\)</span> symmetric tilt GBs in <i>β</i>-SiC. Structural units (SUs) based on the edge dislocation core structures are defined to characterize the GB structures. All GB structures can be divided into four types according to their different constituent SUs. Various distributions, orderings and combinations of SUs can generate multiple metastable structures with different GB energies. Furthermore, our calculations of low-angle GB energies agree well with the theoretical predictions based on the continuum elasticity theory. Our findings not only enhance the fundamental understanding of the (meta)stable grain boundary energetics and structural characteristics but also have significant implications for micro-structure design and grain boundary engineering in polycrystalline SiC.</p><h3 data-test=\\\"abstract-sub-heading\\\">Graphical abstract</h3>\\n\",\"PeriodicalId\":16306,\"journal\":{\"name\":\"Journal of Materials Research\",\"volume\":\"14 1\",\"pages\":\"\"},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-07-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Materials Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1557/s43578-024-01375-9\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Research","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1557/s43578-024-01375-9","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
摘要
晶界(GB)的结构和能量能显著调节多晶体的各种特性。以往的研究主要集中于β-SiC的基态晶界结构,而对其蜕变态却知之甚少。在此,我们采用原子模拟的方法生成了一系列β-SiC中的(左/角{001} 右/角)对称倾斜GB的可迁移结构。根据边缘位错核心结构定义了结构单元(SU),以表征国标结构。根据不同的组成 SU,所有 GB 结构可分为四种类型。SU的不同分布、排序和组合可产生具有不同GB能量的多种可迁移结构。此外,我们对低角度 GB 能量的计算与基于连续弹性理论的理论预测非常吻合。我们的发现不仅加深了对(元)稳定晶界能量和结构特征的基本理解,而且对多晶 SiC 的微结构设计和晶界工程具有重要意义。
Revisiting the structures and energies of β-SiC $$\left\langle {001} \right\rangle$$ symmetric tilt grain boundaries
Structures and energetics of grain boundaries (GBs) can significantly modulate various properties of polycrystals. Previous studies focus on the ground-state GB structures of β-SiC while the metastable states are poorly understood. Herein, atomistic simulations are employed to generate metastable structures for a series of \(\left\langle {001} \right\rangle\) symmetric tilt GBs in β-SiC. Structural units (SUs) based on the edge dislocation core structures are defined to characterize the GB structures. All GB structures can be divided into four types according to their different constituent SUs. Various distributions, orderings and combinations of SUs can generate multiple metastable structures with different GB energies. Furthermore, our calculations of low-angle GB energies agree well with the theoretical predictions based on the continuum elasticity theory. Our findings not only enhance the fundamental understanding of the (meta)stable grain boundary energetics and structural characteristics but also have significant implications for micro-structure design and grain boundary engineering in polycrystalline SiC.
期刊介绍:
Journal of Materials Research (JMR) publishes the latest advances about the creation of new materials and materials with novel functionalities, fundamental understanding of processes that control the response of materials, and development of materials with significant performance improvements relative to state of the art materials. JMR welcomes papers that highlight novel processing techniques, the application and development of new analytical tools, and interpretation of fundamental materials science to achieve enhanced materials properties and uses. Materials research papers in the following topical areas are welcome.
• Novel materials discovery
• Electronic, photonic and magnetic materials
• Energy Conversion and storage materials
• New thermal and structural materials
• Soft materials
• Biomaterials and related topics
• Nanoscale science and technology
• Advances in materials characterization methods and techniques
• Computational materials science, modeling and theory