The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods

CORC > 金属研究所 > 中国科学院金属研究所

	The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods
	Ma, Huannan; Mi, Guofa; Cheng, Xiyue; Liu, Chen; Li, Dianzhong; Li, Yiyi; Xu, Lei; Chen, Xing-Qiu; Xu, L (reprint author), Henan Polytech Univ, Sch Mat Sci & Engn, Jiaozuo 454000, Peoples R China.; Chen, XQ (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci SYNL, IMR, Shenyang 110016, Liaoning, Peoples R China.
刊名	ELSEVIER SCIENCE SA
	2017-12-05
卷号	726 页码:173-178
关键词	Layered Rare Earth Borocarbide Electronic Structure Ideal Strength First-principle Calculations
ISSN号	0925-8388
英文摘要	By means of the first-principles calculations, the lattice parameters, electronic structures, phonon dispersions, and mechanical properties of the rare earth metal borocarbide YB2C have been theoretically investigated. The dynamically stability of the layered tetragonal YB2C has been evidenced based on the frozen phonon method. We have found that the covalent bonding between B-2p, C-2p and Y-5d orbitals are responsible for the strong interlayer interactions based on the calculated electronic structures and ELF images. The estimated hardness of P4(2)/mbc-YB2C is around 23.46 GPa which is comparable with the well-known ultra-incompressible (o)P6-OsB2. Additionally, the analysis of the ideal shear and tensile strength of YB2C reveals the importance of covalent bonds between Y and B/C layer which help to enhance the resistance under deformation. (C) 2017 Elsevier B.V. All rights reserved.; By means of the first-principles calculations, the lattice parameters, electronic structures, phonon dispersions, and mechanical properties of the rare earth metal borocarbide YB2C have been theoretically investigated. The dynamically stability of the layered tetragonal YB2C has been evidenced based on the frozen phonon method. We have found that the covalent bonding between B-2p, C-2p and Y-5d orbitals are responsible for the strong interlayer interactions based on the calculated electronic structures and ELF images. The estimated hardness of P4(2)/mbc-YB2C is around 23.46 GPa which is comparable with the well-known ultra-incompressible (o)P6-OsB2. Additionally, the analysis of the ideal shear and tensile strength of YB2C reveals the importance of covalent bonds between Y and B/C layer which help to enhance the resistance under deformation. (C) 2017 Elsevier B.V. All rights reserved.
学科主题	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
语种	英语
资助机构	National Natural Science Foundation of China [51671193, 51474202]; Science Challenging Project [TZ2016004]; "Hundred Talents Project" of the Chinese Academy of Sciences
公开日期	2018-01-10
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/78939]
专题	金属研究所_中国科学院金属研究所
通讯作者	Xu, L (reprint author), Henan Polytech Univ, Sch Mat Sci & Engn, Jiaozuo 454000, Peoples R China.; Chen, XQ (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci SYNL, IMR, Shenyang 110016, Liaoning, Peoples R China.; Cheng, XY (reprint author), Chinese Acad Sci, Fujian Inst Res Struct Matter FJIRSM, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China.
推荐引用方式 GB/T 7714	Ma, Huannan,Mi, Guofa,Cheng, Xiyue,et al. The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods[J]. ELSEVIER SCIENCE SA,2017,726:173-178.
APA	Ma, Huannan.,Mi, Guofa.,Cheng, Xiyue.,Liu, Chen.,Li, Dianzhong.,...&Cheng, XY .(2017).The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods.ELSEVIER SCIENCE SA,726,173-178.
MLA	Ma, Huannan,et al."The electronic and mechanical properties of tetragonal YB2C as explored by first-principles methods".ELSEVIER SCIENCE SA 726(2017):173-178.