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

Y. Wang, J. Shen, N.x. Chen, J.l. Wang

Research output: Contribution to journalArticlepeer-review


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.
Original languageEnglish
Pages (from-to)62-73
JournalJournal of Alloys and Compounds
Issue number1-2
Publication statusPublished - 1 Apr 2001


Dive into the research topics of 'Theoretical investigation on site preference of foreign atoms in rare-earth intermetallics'. Together they form a unique fingerprint.

Cite this