Discovery of elusive structures of multifunctional transition-metal borides

CORC > 上海硅酸盐研究所 > 中国科学院上海硅酸盐研究所 > 高性能陶瓷和超微结构国家重点实验室 > 期刊论文

	Discovery of elusive structures of multifunctional transition-metal borides
	Liang, Yongcheng 1; Wu, Zhaobing 1; Yuan, Xun 1,2; Zhang, Wenqing 2,3,4; Zhang, Peihong 3,4,5
刊名	NANOSCALE
	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
内容类型	期刊论文
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.