Discovery of elusive structures of multifunctional transition-metal borides
文献类型：期刊论文
| 作者 | Liang, Yongcheng1; Wu, Zhaobing1; Yuan, Xun1,2; Zhang, Wenqing2,3,4; Zhang, Peihong3,4,5 |
| 刊名 | NANOSCALE
 |
| 出版日期 | 2016 |
| 卷号 | 8期号:2页码:1055-1065 |
| 英文摘要 | A definitive determination of crystal structures is an important prerequisite for designing and exploiting new functional materials. Even though tungsten and molybdenum borides (TMBx) are the prototype for transition-metal light-element compounds with multiple functionalities, their elusive crystal structures have puzzled scientists for decades. Here, we discover that the long-assumed TMB2 phases with the simple hP(3) structure (hP3-TMB2) are in fact a family of complex TMB3 polytypes with a nanoscale ordering along the axial direction. Compared with the energetically unfavorable and dynamically unstable hP3-TMB2 phase, the energetically more favorable and dynamically stable TMB3 polytypes explain the experimental structural parameters, mechanical properties, and X-ray diffraction (XRD) patterns better. We demonstrate that such a structural and compositional modification from the hP3-TMB2 phases to the TMB3 polytypes originates from the relief of the strong antibonding interaction between d electrons by removing one third of metal atoms systematically. These results resolve the longstanding structural mystery of this class of metal borides and uncover a hidden family of polytypic structures. Moreover, these polytypic structures provide an additional hardening mechanism by forming nanoscale interlocks that may strongly hinder the interlayer sliding movements, which promises to open a new avenue towards designing novel superhard nanocomposite materials by exploiting the coexistence of various polytypes. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied |
| 研究领域[WOS] | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| 关键词[WOS] | SUPERHARD TUNGSTEN TETRABORIDE ; HIGH-PRESSURE ; ELECTRONIC-STRUCTURE ; CRYSTAL-STRUCTURE ; OSMIUM DIBORIDE ; ELEMENTAL BORON ; 1ST PRINCIPLES ; ALB2-TYPE WB2 ; HARD MATERIAL ; SYSTEM |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000367258500044 |
| 源URL | [http://ir.sic.ac.cn/handle/331005/23333]  |
| 专题 | 上海硅酸盐研究所_高性能陶瓷和超微结构国家重点实验室_期刊论文 |
| 作者单位 | 1.Shanghai Ocean Univ, Coll Engn Sci & Technol, Shanghai 201306, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 200050, Peoples R China 3.Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China 4.Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China 5.SUNY Buffalo, Dept Phys, Buffalo, NY 14260 USA |
| 推荐引用方式 GB/T 7714 | Liang, Yongcheng,Wu, Zhaobing,Yuan, Xun,et al. Discovery of elusive structures of multifunctional transition-metal borides[J]. NANOSCALE,2016,8(2):1055-1065. |
| APA | Liang, Yongcheng,Wu, Zhaobing,Yuan, Xun,Zhang, Wenqing,&Zhang, Peihong.(2016).Discovery of elusive structures of multifunctional transition-metal borides.NANOSCALE,8(2),1055-1065. |
| MLA | Liang, Yongcheng,et al."Discovery of elusive structures of multifunctional transition-metal borides".NANOSCALE 8.2(2016):1055-1065. |
入库方式： OAI收割
来源：上海硅酸盐研究所
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