{"title":"新的稳定过渡金属碳氮化物:TM3C2N、TM3CN2 和 TM4C3N","authors":"","doi":"10.1016/j.diamond.2024.111420","DOIUrl":null,"url":null,"abstract":"<div><p>Transition metal carbonitrides have been widely applied in various fields due to their excellent physical and chemical properties. In the pursuit of identifying innovative and stable crystal structures among transition metal carbonitrides, we have employed first-principles calculations to investigate the substitution of transition metal elements (Cr, Hf, Mo, Nb, Ti, V, W, Zr) for Ta within three stable crystal structure types: Ta<sub>3</sub>C<sub>2</sub>N, Ta<sub>3</sub>CN<sub>2</sub>, and Ta<sub>4</sub>C<sub>3</sub>N. The thermal stability, dynamic stability, and mechanical stability of these twenty-four structures were systematically studied, and nine stable new crystal structures were finally identified. Our subsequent investigations have included assessments of their structural, electrical, and mechanical properties. Our findings in mechanical properties have revealed that five compounds, Nb<sub>3</sub>CN<sub>2</sub>, Hf<sub>4</sub>C<sub>3</sub>N, Nb<sub>4</sub>C<sub>3</sub>N, Ti<sub>4</sub>C<sub>3</sub>N, and Zr<sub>4</sub>C<sub>3</sub>N, exhibit hardness values of 20.3 GPa, 30.0 GPa, 22.4 GPa, 28.7 GPa, and 26.2 GPa, respectively. Furthermore, our electronic property assessments have indicated that these structures exhibit metallic characteristics.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"New stable transition metal carbonitrides: TM3C2N, TM3CN2, and TM4C3N\",\"authors\":\"\",\"doi\":\"10.1016/j.diamond.2024.111420\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Transition metal carbonitrides have been widely applied in various fields due to their excellent physical and chemical properties. In the pursuit of identifying innovative and stable crystal structures among transition metal carbonitrides, we have employed first-principles calculations to investigate the substitution of transition metal elements (Cr, Hf, Mo, Nb, Ti, V, W, Zr) for Ta within three stable crystal structure types: Ta<sub>3</sub>C<sub>2</sub>N, Ta<sub>3</sub>CN<sub>2</sub>, and Ta<sub>4</sub>C<sub>3</sub>N. The thermal stability, dynamic stability, and mechanical stability of these twenty-four structures were systematically studied, and nine stable new crystal structures were finally identified. Our subsequent investigations have included assessments of their structural, electrical, and mechanical properties. Our findings in mechanical properties have revealed that five compounds, Nb<sub>3</sub>CN<sub>2</sub>, Hf<sub>4</sub>C<sub>3</sub>N, Nb<sub>4</sub>C<sub>3</sub>N, Ti<sub>4</sub>C<sub>3</sub>N, and Zr<sub>4</sub>C<sub>3</sub>N, exhibit hardness values of 20.3 GPa, 30.0 GPa, 22.4 GPa, 28.7 GPa, and 26.2 GPa, respectively. Furthermore, our electronic property assessments have indicated that these structures exhibit metallic characteristics.</p></div>\",\"PeriodicalId\":11266,\"journal\":{\"name\":\"Diamond and Related Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2024-07-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Diamond and Related Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0925963524006332\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, COATINGS & FILMS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Diamond and Related Materials","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0925963524006332","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, COATINGS & FILMS","Score":null,"Total":0}
New stable transition metal carbonitrides: TM3C2N, TM3CN2, and TM4C3N
Transition metal carbonitrides have been widely applied in various fields due to their excellent physical and chemical properties. In the pursuit of identifying innovative and stable crystal structures among transition metal carbonitrides, we have employed first-principles calculations to investigate the substitution of transition metal elements (Cr, Hf, Mo, Nb, Ti, V, W, Zr) for Ta within three stable crystal structure types: Ta3C2N, Ta3CN2, and Ta4C3N. The thermal stability, dynamic stability, and mechanical stability of these twenty-four structures were systematically studied, and nine stable new crystal structures were finally identified. Our subsequent investigations have included assessments of their structural, electrical, and mechanical properties. Our findings in mechanical properties have revealed that five compounds, Nb3CN2, Hf4C3N, Nb4C3N, Ti4C3N, and Zr4C3N, exhibit hardness values of 20.3 GPa, 30.0 GPa, 22.4 GPa, 28.7 GPa, and 26.2 GPa, respectively. Furthermore, our electronic property assessments have indicated that these structures exhibit metallic characteristics.
期刊介绍:
DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices.
The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.