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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.; Cheng, XY (reprint author), Chinese Acad Sci, Fujian Inst Res Struct Matter FJIRSM, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China.
2017-12-05
Source PublicationELSEVIER SCIENCE SA
ISSN0925-8388
Volume726Pages:173-178
AbstractBy 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.
description.department[ma, huannan ; mi, guofa ; liu, chen ; xu, lei] henan polytech univ, sch mat sci & engn, jiaozuo 454000, peoples r china ; [cheng, xiyue ; li, dianzhong ; li, yiyi ; chen, xing-qiu] chinese acad sci, shenyang natl lab mat sci synl, imr, shenyang 110016, liaoning, peoples r china ; [cheng, xiyue] chinese acad sci, fujian inst res struct matter fjirsm, state key lab struct chem, fuzhou 350002, fujian, peoples r china
KeywordLayered Rare Earth Borocarbide Electronic Structure Ideal Strength First-principle Calculations
Subject AreaChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
Funding OrganizationNational Natural Science Foundation of China [51671193, 51474202]; Science Challenging Project [TZ2016004]; "Hundred Talents Project" of the Chinese Academy of Sciences
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78939
Collection中国科学院金属研究所
Corresponding AuthorXu, 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.
Recommended Citation
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.
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