{"title":"体心四边形伪金刚石C20：晶体化学和物理性质的第一性原理研究","authors":"Samir F. Matar","doi":"10.3103/S1063457625040070","DOIUrl":null,"url":null,"abstract":"<p>Extending the investigation of the ‘graphite-to-diamond’ G2D-like changes of carbon crystal systems implying 2D planar trigonal C(<i>sp</i><sup>2</sup>)-like paving to 3D tetrahedral <i>sp</i><sup>3</sup>-like, to 3D trigonal → tetrahedral transformation, original body centered tetragonal BCT C<sub>20</sub> allotrope with <b>dia</b> (diamond) topology was devised from crystal chemistry rationale and demonstrated to behave like diamond for all the physical properties: cohesive, mechanical, dynamical and thermal. The investigations were based on crystal chemistry rationale and first principles investigations within the Density Functional theory with comparisons to available experimental observations. A holistic assessment of the results let assign BCT C<sub>20</sub> a “pseudo-diamond” label.</p>","PeriodicalId":670,"journal":{"name":"Journal of Superhard Materials","volume":"47 4","pages":"261 - 269"},"PeriodicalIF":1.2000,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Body Center Tetragonal Pseudo-Diamond C20: Crystal Chemistry and First Principles Investigations of Physical Properties\",\"authors\":\"Samir F. Matar\",\"doi\":\"10.3103/S1063457625040070\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Extending the investigation of the ‘graphite-to-diamond’ G2D-like changes of carbon crystal systems implying 2D planar trigonal C(<i>sp</i><sup>2</sup>)-like paving to 3D tetrahedral <i>sp</i><sup>3</sup>-like, to 3D trigonal → tetrahedral transformation, original body centered tetragonal BCT C<sub>20</sub> allotrope with <b>dia</b> (diamond) topology was devised from crystal chemistry rationale and demonstrated to behave like diamond for all the physical properties: cohesive, mechanical, dynamical and thermal. The investigations were based on crystal chemistry rationale and first principles investigations within the Density Functional theory with comparisons to available experimental observations. A holistic assessment of the results let assign BCT C<sub>20</sub> a “pseudo-diamond” label.</p>\",\"PeriodicalId\":670,\"journal\":{\"name\":\"Journal of Superhard Materials\",\"volume\":\"47 4\",\"pages\":\"261 - 269\"},\"PeriodicalIF\":1.2000,\"publicationDate\":\"2025-09-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Superhard Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.3103/S1063457625040070\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Superhard Materials","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.3103/S1063457625040070","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Body Center Tetragonal Pseudo-Diamond C20: Crystal Chemistry and First Principles Investigations of Physical Properties
Extending the investigation of the ‘graphite-to-diamond’ G2D-like changes of carbon crystal systems implying 2D planar trigonal C(sp2)-like paving to 3D tetrahedral sp3-like, to 3D trigonal → tetrahedral transformation, original body centered tetragonal BCT C20 allotrope with dia (diamond) topology was devised from crystal chemistry rationale and demonstrated to behave like diamond for all the physical properties: cohesive, mechanical, dynamical and thermal. The investigations were based on crystal chemistry rationale and first principles investigations within the Density Functional theory with comparisons to available experimental observations. A holistic assessment of the results let assign BCT C20 a “pseudo-diamond” label.
期刊介绍：
Journal of Superhard Materials presents up-to-date results of basic and applied research on production, properties, and applications of superhard materials and related tools. It publishes the results of fundamental research on physicochemical processes of forming and growth of single-crystal, polycrystalline, and dispersed materials, diamond and diamond-like films; developments of methods for spontaneous and controlled synthesis of superhard materials and methods for static, explosive and epitaxial synthesis. The focus of the journal is large single crystals of synthetic diamonds; elite grinding powders and micron powders of synthetic diamonds and cubic boron nitride; polycrystalline and composite superhard materials based on diamond and cubic boron nitride; diamond and carbide tools for highly efficient metal-working, boring, stone-working, coal mining and geological exploration; articles of ceramic; polishing pastes for high-precision optics; precision lathes for diamond turning; technologies of precise machining of metals, glass, and ceramics. The journal covers all fundamental and technological aspects of synthesis, characterization, properties, devices and applications of these materials. The journal welcomes manuscripts from all countries in the English language.
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