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Theoretical investigation on site preference of foreign atoms in rare-earth intermetallics

Theoretical investigation on site preference of foreign atoms in rare-earth intermetallics

Wang, Yi, Shen, J., Chen, N.X. and Wang, J.L. (2001) Theoretical investigation on site preference of foreign atoms in rare-earth intermetallics. Journal of Alloys and Compounds, 319 (1-2). pp. 62-73. ISSN 0925-8388 (doi:10.1016/S0925-8388(01)00909-4)

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Abstract

This paper adopts the lattice inversion method in acquiring the interatomic potentials related to rare-earth and transition metals and characterizes the site occupancies of Fe and Co in Y(Co,Fe)5, Y2(Co,Fe)17, Y3(Fe,Co,M)29, and YTi(Fe,Co)11 by combining these potentials with computer simulation. The results of this research are in good agreement with experimental data. The substitution behaviors and the energy variation introduced by alloying elements M (M=V, Mo, Cu, Ni) in YTi(Fe,M)11 are also calculated. A special importance is laid on the statistical analysis of the structure of YTi(Fe,Co)11. This research is the first to present the phonon density of states of 1:12 structures, and it also carries out a qualitative analysis featuring the coordination and the relevant potentials.

Item Type: Article
Uncontrolled Keywords: rare earth intermetallic compounds; theory and modeling; site occupancy
Subjects: T Technology > TN Mining engineering. Metallurgy
Pre-2014 Departments: School of Engineering > Mobile & Wireless Communications Research Laboratory
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Last Modified: 14 Oct 2016 09:24
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/9725

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