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Influence of ordered carbon-vacancy networks on the electronic structures and elastic properties of Nb4AlC3-x
Zhang, Hui; Hu, Tao; Li, Zhaojin; Zhang, Yanhui; Hu, Minmin; Wang, Xiaohui; Zhou, Yanchun; Wang, XH (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang, Peoples R China.
2017-02-01
Source PublicationJOURNAL OF THE AMERICAN CERAMIC SOCIETY
ISSN0002-7820
Volume100Issue:2Pages:724-731
AbstractCarbon-vacancy-bearing Nb4AlC3-x has the best high-temperature mechanical robustness among MAX phases. The existing form of the vacancies has been long overlooked. Recently, the vacancies in Nb4AlC3-x have been identified to be ordered, establishing an ordered compound Nb12Al3C8. Here, the spatial distribution of the ordered vacancies and their influences on bonding characteristics and elastic properties are unraveled by thoroughly comparing Nb12Al3C8 and vacancy-free Nb4AlC3. In Nb12Al3C8, the carbon vacancies break only relatively weak Nb-C bonds and form ordered equilateral triangular carbon-vacancy networks (OETCVNs) to maximize the bond strengthening effect. The networks slightly shift partial and total density of states toward the Fermi energy level, and bring about a feature of de-metallization. Meanwhile, the presence of OETCVNs results in the softening of elastic modulus, decreasing of the anisotropy of Young's modulus, yet increasing that of shear modulus. These results shed lights on the carbon-vacancy ordering behavior of MAX phases, and provide an opportunity to tailor their electronic structures and elastic properties through defect engineering.; Carbon-vacancy-bearing Nb4AlC3-x has the best high-temperature mechanical robustness among MAX phases. The existing form of the vacancies has been long overlooked. Recently, the vacancies in Nb4AlC3-x have been identified to be ordered, establishing an ordered compound Nb12Al3C8. Here, the spatial distribution of the ordered vacancies and their influences on bonding characteristics and elastic properties are unraveled by thoroughly comparing Nb12Al3C8 and vacancy-free Nb4AlC3. In Nb12Al3C8, the carbon vacancies break only relatively weak Nb-C bonds and form ordered equilateral triangular carbon-vacancy networks (OETCVNs) to maximize the bond strengthening effect. The networks slightly shift partial and total density of states toward the Fermi energy level, and bring about a feature of de-metallization. Meanwhile, the presence of OETCVNs results in the softening of elastic modulus, decreasing of the anisotropy of Young's modulus, yet increasing that of shear modulus. These results shed lights on the carbon-vacancy ordering behavior of MAX phases, and provide an opportunity to tailor their electronic structures and elastic properties through defect engineering.
description.department[zhang, hui ; hu, tao ; li, zhaojin ; zhang, yanhui ; hu, minmin ; wang, xiaohui] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang, peoples r china ; [zhang, hui ; hu, tao ; li, zhaojin] univ chinese acad sci, beijing, peoples r china ; [hu, minmin] univ sci & technol china, sch mat sci & engn, hefei, peoples r china ; [zhou, yanchun] aerosp res inst mat & proc technol, sci & technol adv funct composite lab, beijing, peoples r china
KeywordCarbides Elastic Constants Layered Crystal Structures Max Phases Vacancies
Subject AreaMaterials Science, Ceramics
Funding OrganizationYouth Innovation Promotion Association; Chinese Academy of Sciences [2011152]; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78313
Collection中国科学院金属研究所
Corresponding AuthorWang, XH (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang, Peoples R China.
Recommended Citation
GB/T 7714
Zhang, Hui,Hu, Tao,Li, Zhaojin,et al. Influence of ordered carbon-vacancy networks on the electronic structures and elastic properties of Nb4AlC3-x[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2017,100(2):724-731.
APA Zhang, Hui.,Hu, Tao.,Li, Zhaojin.,Zhang, Yanhui.,Hu, Minmin.,...&Wang, XH .(2017).Influence of ordered carbon-vacancy networks on the electronic structures and elastic properties of Nb4AlC3-x.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,100(2),724-731.
MLA Zhang, Hui,et al."Influence of ordered carbon-vacancy networks on the electronic structures and elastic properties of Nb4AlC3-x".JOURNAL OF THE AMERICAN CERAMIC SOCIETY 100.2(2017):724-731.
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