{"title":"层状 TiB4RM(RM = Cr、Mo、W)硬质合金的结构、动力学、力学和热学特性","authors":"Guoliang Yu, Taimin Cheng, Xinxin Zhang","doi":"10.1016/j.ijrmhm.2024.106783","DOIUrl":null,"url":null,"abstract":"<div><p>The TiB<sub>4</sub><em>RM</em>(<em>RM</em> = Cr, Mo, W) tetraborides are promising hard materials, however, other physical properties of these tetraborides are currently unknown. Here, the structural, electronic, dynamical, mechanical and thermal properties of the TiB<sub>4</sub><em>RM</em> are thoroughly investigated from the first-principles calculations. These compounds are thermodynamically, mechanically, and dynamically stable, and the sequence of stability is TiB<sub>4</sub>Mo > TiB<sub>4</sub>Cr > TiB<sub>4</sub>W. These compounds are brittle-hard materials, and the order of hardness is TiB<sub>4</sub>Cr > TiB<sub>4</sub>Mo > TiB<sub>4</sub>W. The TiB<sub>4</sub>W has the highest bulk modulus, and the TiB<sub>4</sub>Cr has the highest shear modulus and Young's modulus. The electronic density of states indicates that these compounds are metallic in nature. The electron localization function reveal that the partially metallic bonding nature in addition to covalent and ionic interactions between B and metal (Ti and RM) atoms. The thermal properties indicate that the hexagonal TiB<sub>4</sub>Mo is more suitable for high-temperature applications due to its highest bulk modulus and lowest expansion coefficient under high temperature. In addition, the mechanical properties of TiB<sub>4</sub><em>RM</em> are compared and analyzed with those of TiB<sub>2</sub> and <em>RM</em>B<sub>2</sub> compounds.</p></div>","PeriodicalId":14216,"journal":{"name":"International Journal of Refractory Metals & Hard Materials","volume":null,"pages":null},"PeriodicalIF":4.2000,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The structural, dynamical, mechanical and thermal properties of layered TiB4RM (RM = Cr, Mo, W) cemented carbides\",\"authors\":\"Guoliang Yu, Taimin Cheng, Xinxin Zhang\",\"doi\":\"10.1016/j.ijrmhm.2024.106783\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The TiB<sub>4</sub><em>RM</em>(<em>RM</em> = Cr, Mo, W) tetraborides are promising hard materials, however, other physical properties of these tetraborides are currently unknown. Here, the structural, electronic, dynamical, mechanical and thermal properties of the TiB<sub>4</sub><em>RM</em> are thoroughly investigated from the first-principles calculations. These compounds are thermodynamically, mechanically, and dynamically stable, and the sequence of stability is TiB<sub>4</sub>Mo > TiB<sub>4</sub>Cr > TiB<sub>4</sub>W. These compounds are brittle-hard materials, and the order of hardness is TiB<sub>4</sub>Cr > TiB<sub>4</sub>Mo > TiB<sub>4</sub>W. The TiB<sub>4</sub>W has the highest bulk modulus, and the TiB<sub>4</sub>Cr has the highest shear modulus and Young's modulus. The electronic density of states indicates that these compounds are metallic in nature. The electron localization function reveal that the partially metallic bonding nature in addition to covalent and ionic interactions between B and metal (Ti and RM) atoms. The thermal properties indicate that the hexagonal TiB<sub>4</sub>Mo is more suitable for high-temperature applications due to its highest bulk modulus and lowest expansion coefficient under high temperature. In addition, the mechanical properties of TiB<sub>4</sub><em>RM</em> are compared and analyzed with those of TiB<sub>2</sub> and <em>RM</em>B<sub>2</sub> compounds.</p></div>\",\"PeriodicalId\":14216,\"journal\":{\"name\":\"International Journal of Refractory Metals & Hard Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.2000,\"publicationDate\":\"2024-07-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"International Journal of Refractory Metals & Hard Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0263436824002312\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Refractory Metals & Hard Materials","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0263436824002312","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
The structural, dynamical, mechanical and thermal properties of layered TiB4RM (RM = Cr, Mo, W) cemented carbides
The TiB4RM(RM = Cr, Mo, W) tetraborides are promising hard materials, however, other physical properties of these tetraborides are currently unknown. Here, the structural, electronic, dynamical, mechanical and thermal properties of the TiB4RM are thoroughly investigated from the first-principles calculations. These compounds are thermodynamically, mechanically, and dynamically stable, and the sequence of stability is TiB4Mo > TiB4Cr > TiB4W. These compounds are brittle-hard materials, and the order of hardness is TiB4Cr > TiB4Mo > TiB4W. The TiB4W has the highest bulk modulus, and the TiB4Cr has the highest shear modulus and Young's modulus. The electronic density of states indicates that these compounds are metallic in nature. The electron localization function reveal that the partially metallic bonding nature in addition to covalent and ionic interactions between B and metal (Ti and RM) atoms. The thermal properties indicate that the hexagonal TiB4Mo is more suitable for high-temperature applications due to its highest bulk modulus and lowest expansion coefficient under high temperature. In addition, the mechanical properties of TiB4RM are compared and analyzed with those of TiB2 and RMB2 compounds.
期刊介绍:
The International Journal of Refractory Metals and Hard Materials (IJRMHM) publishes original research articles concerned with all aspects of refractory metals and hard materials. Refractory metals are defined as metals with melting points higher than 1800 °C. These are tungsten, molybdenum, chromium, tantalum, niobium, hafnium, and rhenium, as well as many compounds and alloys based thereupon. Hard materials that are included in the scope of this journal are defined as materials with hardness values higher than 1000 kg/mm2, primarily intended for applications as manufacturing tools or wear resistant components in mechanical systems. Thus they encompass carbides, nitrides and borides of metals, and related compounds. A special focus of this journal is put on the family of hardmetals, which is also known as cemented tungsten carbide, and cermets which are based on titanium carbide and carbonitrides with or without a metal binder. Ceramics and superhard materials including diamond and cubic boron nitride may also be accepted provided the subject material is presented as hard materials as defined above.