Tailoring Magnetic Properties of MAX Phases, a Theoretical Investigation of (Cr2Ti)AlC2 and Cr2AlC

IMR OpenIR

	Tailoring Magnetic Properties of MAX Phases, a Theoretical Investigation of (Cr2Ti)AlC2 and Cr2AlC
	Wang, JM; Liu, ZM; Zhang, HB; Wang, JY; Wang, JY (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, High Performance Ceram Div, Shenyang 110016, Peoples R China.
	2016-10-01
发表期刊	JOURNAL OF THE AMERICAN CERAMIC SOCIETY
ISSN	0002-7820
卷号	99 期号:10 页码:3371-3375
摘要	(Cr2Ti)AlC2 is a newly discovered MAX phase with ordered occupations of Ti and Cr atoms on M sites. The Cr-containing MAX phase is expected showing magnetic property, which provides functional applications in spintronics and as self-monitoring smart coating. The magnetic states of (Cr2Ti) AlC2 are predicted by GGA and GGA + U methods and compared to those of Cr2AlC. The ground states are predicted as FM or AFM-XX configurations depending on the calculation methods. Analysis of the electronic structure shows that the magnetic moments mainly originate from the net spins of Cr 3d valence electrons, whereas the contribution of other atoms is negligible. The calculated magnetic moments of Cr atoms in (Cr2Ti) AlC2 are higher than those in Cr2AlC due to the larger distance between the out-plane Cr atoms separated by the intercalated nonmagnetic Ti-C slab. This work provides an insight on tailoring magnetic properties of MAX phases by modifying the crystal structure.
部门归属	[wang, jiemin ; liu, zhimou ; wang, jingyang] chinese acad sci, shenyang natl lab mat sci, inst met res, high performance ceram div, shenyang 110016, peoples r china ; [zhang, haibin] china acad engn phys, inst nucl phys & chem, mianyang 621900, peoples r china
关键词	Max Phases Magnetic Materials/properties Modeling/model
学科领域	Materials Science, Ceramics
资助者	Natural Sciences Foundation of China [51372252, 51402312]
收录类别	sci
语种	英语
WOS记录号	WOS:000387223200029
引用统计	被引频次：37[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/321006/76244
专题	中国科学院金属研究所
通讯作者	Wang, JY (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, High Performance Ceram Div, Shenyang 110016, Peoples R China.
推荐引用方式 GB/T 7714	Wang, JM,Liu, ZM,Zhang, HB,et al. Tailoring Magnetic Properties of MAX Phases, a Theoretical Investigation of (Cr2Ti)AlC2 and Cr2AlC[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2016,99(10):3371-3375.
APA	Wang, JM,Liu, ZM,Zhang, HB,Wang, JY,&Wang, JY .(2016).Tailoring Magnetic Properties of MAX Phases, a Theoretical Investigation of (Cr2Ti)AlC2 and Cr2AlC.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,99(10),3371-3375.
MLA	Wang, JM,et al."Tailoring Magnetic Properties of MAX Phases, a Theoretical Investigation of (Cr2Ti)AlC2 and Cr2AlC".JOURNAL OF THE AMERICAN CERAMIC SOCIETY 99.10(2016):3371-3375.