Discovery of carbon-vacancy ordering in Nb4AlC3-x under the guidance of first-principles calculations

IMR OpenIR

	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
发表期刊	SCIENTIFIC REPORTS
ISSN	2045-2322
卷号	5 页码:-
摘要	The 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.
部门归属	[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
资助者	Chinese Academy of Sciences (CAS); Shenyang National Laboratory for Materials Science, Institute of Metal Research, CAS
收录类别	sci
语种	英语
WOS记录号	WOS:000361454800001
引用统计	被引频次：55[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74726
专题	中国科学院金属研究所
通讯作者	wang@imr.ac.cn
推荐引用方式 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):-.