{"title":"BC4N的压力诱导可淬超硬四面体非晶相","authors":"Murat Durandurdu","doi":"10.1111/jace.20493","DOIUrl":null,"url":null,"abstract":"<p>The high-pressure behavior of an amorphous boron carbon nitride (BC<sub>4</sub>N) composition is investigated using constant-pressure ab initio molecular dynamics simulations. A first-order phase transformation into a tetrahedral amorphous phase with a high fraction of sp<sup>3</sup> bonding is observed. This tetrahedral phase is quenchable and exhibits ultra-high incompressibility and a high Vickers hardness (46 GPa), placing it firmly in the category of superhard materials, comparable to tetrahedral amorphous carbon. Tetrahedral amorphous BC<sub>4</sub>N demonstrates semiconducting behavior with a narrow bandgap of 0.4 eV, making it suitable for applications requiring both mechanical robustness and moderate electronic conductivity. Thermodynamic analyses confirm the likelihood of a first-order sp<sup>2</sup>-to-sp<sup>3</sup> transition, suggesting that such a transformation could occur around 29 GPa under experimental conditions.</p>","PeriodicalId":200,"journal":{"name":"Journal of the American Ceramic Society","volume":"108 7","pages":""},"PeriodicalIF":3.5000,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/jace.20493","citationCount":"0","resultStr":"{\"title\":\"Pressure-induced quenchable superhard tetrahedral amorphous phase of BC4N\",\"authors\":\"Murat Durandurdu\",\"doi\":\"10.1111/jace.20493\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The high-pressure behavior of an amorphous boron carbon nitride (BC<sub>4</sub>N) composition is investigated using constant-pressure ab initio molecular dynamics simulations. A first-order phase transformation into a tetrahedral amorphous phase with a high fraction of sp<sup>3</sup> bonding is observed. This tetrahedral phase is quenchable and exhibits ultra-high incompressibility and a high Vickers hardness (46 GPa), placing it firmly in the category of superhard materials, comparable to tetrahedral amorphous carbon. Tetrahedral amorphous BC<sub>4</sub>N demonstrates semiconducting behavior with a narrow bandgap of 0.4 eV, making it suitable for applications requiring both mechanical robustness and moderate electronic conductivity. Thermodynamic analyses confirm the likelihood of a first-order sp<sup>2</sup>-to-sp<sup>3</sup> transition, suggesting that such a transformation could occur around 29 GPa under experimental conditions.</p>\",\"PeriodicalId\":200,\"journal\":{\"name\":\"Journal of the American Ceramic Society\",\"volume\":\"108 7\",\"pages\":\"\"},\"PeriodicalIF\":3.5000,\"publicationDate\":\"2025-03-13\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://onlinelibrary.wiley.com/doi/epdf/10.1111/jace.20493\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of the American Ceramic Society\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1111/jace.20493\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MATERIALS SCIENCE, CERAMICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of the American Ceramic Society","FirstCategoryId":"88","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1111/jace.20493","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, CERAMICS","Score":null,"Total":0}
Pressure-induced quenchable superhard tetrahedral amorphous phase of BC4N
The high-pressure behavior of an amorphous boron carbon nitride (BC4N) composition is investigated using constant-pressure ab initio molecular dynamics simulations. A first-order phase transformation into a tetrahedral amorphous phase with a high fraction of sp3 bonding is observed. This tetrahedral phase is quenchable and exhibits ultra-high incompressibility and a high Vickers hardness (46 GPa), placing it firmly in the category of superhard materials, comparable to tetrahedral amorphous carbon. Tetrahedral amorphous BC4N demonstrates semiconducting behavior with a narrow bandgap of 0.4 eV, making it suitable for applications requiring both mechanical robustness and moderate electronic conductivity. Thermodynamic analyses confirm the likelihood of a first-order sp2-to-sp3 transition, suggesting that such a transformation could occur around 29 GPa under experimental conditions.
期刊介绍：
The Journal of the American Ceramic Society contains records of original research that provide insight into or describe the science of ceramic and glass materials and composites based on ceramics and glasses. These papers include reports on discovery, characterization, and analysis of new inorganic, non-metallic materials; synthesis methods; phase relationships; processing approaches; microstructure-property relationships; and functionalities. Of great interest are works that support understanding founded on fundamental principles using experimental, theoretical, or computational methods or combinations of those approaches. All the published papers must be of enduring value and relevant to the science of ceramics and glasses or composites based on those materials.
Papers on fundamental ceramic and glass science are welcome including those in the following areas:
Enabling materials for grand challenges[...]
Materials design, selection, synthesis and processing methods[...]
Characterization of compositions, structures, defects, and properties along with new methods [...]
Mechanisms, Theory, Modeling, and Simulation[...]
JACerS accepts submissions of full-length Articles reporting original research, in-depth Feature Articles, Reviews of the state-of-the-art with compelling analysis, and Rapid Communications which are short papers with sufficient novelty or impact to justify swift publication.
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