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	Ab initio Study on the Structural Stability and Magnetism of Metastable A(3)B Phases in Ni-Au (Cu, Zn, Al) Binary Systems
	Che, Xing-Lai ; Li, Jia-Hao ; Dai, Ye ; Liu, Bai-Xin
	2010-10-12 ; 2010-10-12
关键词	ab initio study magnetism metastable phases TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET BCC CO ALLOYS FE STATE EXCHANGE SOLIDS METALS MOMENT Physics, Multidisciplinary
中文摘要	Based on the projector augmented-wave method, ob initio calculations are performed for 20 representative binary Ni-Au, Ni-Cu, Ni-Zn, and Ni-Al alloys at A(3)B composition. The calculations reveal that the D0(22) Ni3Au, Ni3Cu, Ni3Zn, and Ll(2) Ni3Al are more energetically stable than their respective competitive structures, indicating that the four structures may be formed in some appropriate conditions. The calculations indicate that different structures have small effects on the magnetic moments for Ni3Au and Ni3Cu alloys, while have large effects on the magnetic moments for Ni3Zn and Ni3Al alloys. It is also predicted that there is strong hybridization between Ni 3d and Cu 3d states in Ni3Cu and Ni 3d and An 5d states in Ni3Au alloys and little hybridization in Ni3Al and Ni3Zn, which may significantly affect on structural stability and magnetism of these structures. The calculations suggest that the magnetism may increase the energetic stability of these structures. It is hoped that these interesting finding would Stimulate further experimental investigations on the binary metastable Ni-Au (Cu, Zn, Al) intermetallics.
语种	英语 ; 英语
出版者	PHYSICAL SOC JAPAN ; MINATO-KU ; EISHIN-KAIHATSU BLDG, 5TH FLR, 5-34-3 SHINBASHI, MINATO-KU, TOKYO 105-0004, JAPAN
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/78219]
专题	清华大学
推荐引用方式 GB/T 7714	Che, Xing-Lai,Li, Jia-Hao,Dai, Ye,et al. Ab initio Study on the Structural Stability and Magnetism of Metastable A(3)B Phases in Ni-Au (Cu, Zn, Al) Binary Systems[J],2010, 2010.
APA	Che, Xing-Lai,Li, Jia-Hao,Dai, Ye,&Liu, Bai-Xin.(2010).Ab initio Study on the Structural Stability and Magnetism of Metastable A(3)B Phases in Ni-Au (Cu, Zn, Al) Binary Systems..
MLA	Che, Xing-Lai,et al."Ab initio Study on the Structural Stability and Magnetism of Metastable A(3)B Phases in Ni-Au (Cu, Zn, Al) Binary Systems".(2010).

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