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Discovery of carbon-vacancy ordering in Nb4AlC3-x under the guidance of first-principles calculations
Zhang, Hui; Hu, Tao; Wang, Xiaohui; Li, Zhaojin; Hu, Minmin; Wu, Erdong; Zhou, Yanchun; wang@imr.ac.cn
2015
Source PublicationSCIENTIFIC REPORTS
ISSN2045-2322
Volume5Pages:-
AbstractThe conventional wisdom to tailor the properties of binary transition metal carbides by order-disorder phase transformation has been inapplicable for the machinable ternary carbides (MTCs) due to the absence of ordered phase in bulk sample. Here, the presence of an ordered phase with structural carbon vacancies in Nb4AlC3-x (x approximate to 0.3) ternary carbide is predicted by first-principles calculations, and experimentally identified for the first time by transmission electron microscopy and micro-Raman spectroscopy. Consistent with the first-principles prediction, the ordered phase, o-Nb4AlC3, crystalizes in P6(3)/mcm with a = 5.423 angstrom, c = 24.146 angstrom. Coexistence of ordered (o-Nb4AlC3) and disordered (Nb4AlC3-x) phase brings about abundant domains with irregular shape in the bulk sample. Both heating and electron irradiation can induce the transformation from o-Nb4AlC3 to Nb4AlC3-x. Our findings may offer substantial insights into the roles of carbon vacancies in the structure stability and order-disorder phase transformation in MTCs.
description.department[zhang, hui ; hu, tao ; wang, xiaohui ; li, zhaojin ; hu, minmin ; wu, erdong] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [zhang, hui ; hu, tao ; li, zhaojin ; hu, minmin] univ chinese acad sci, beijing 100049, peoples r china ; [zhou, yanchun] aerosp res inst mat & proc technol, sci & technol adv funct composite lab, beijing 100076, peoples r china
Funding OrganizationChinese Academy of Sciences (CAS); Shenyang National Laboratory for Materials Science, Institute of Metal Research, CAS
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/74726
Collection中国科学院金属研究所
Corresponding Authorwang@imr.ac.cn
Recommended Citation
GB/T 7714
Zhang, Hui,Hu, Tao,Wang, Xiaohui,et al. Discovery of carbon-vacancy ordering in Nb4AlC3-x under the guidance of first-principles calculations[J]. SCIENTIFIC REPORTS,2015,5:-.
APA Zhang, Hui.,Hu, Tao.,Wang, Xiaohui.,Li, Zhaojin.,Hu, Minmin.,...&wang@imr.ac.cn.(2015).Discovery of carbon-vacancy ordering in Nb4AlC3-x under the guidance of first-principles calculations.SCIENTIFIC REPORTS,5,-.
MLA Zhang, Hui,et al."Discovery of carbon-vacancy ordering in Nb4AlC3-x under the guidance of first-principles calculations".SCIENTIFIC REPORTS 5(2015):-.
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