TY - JOUR
T1 - Theoretical investigation on site preference of foreign atoms in rare-earth intermetallics
AU - Wang, Y.
AU - Shen, J.
AU - Chen, N.x.
AU - Wang, J.l.
PY - 2001/4/1
Y1 - 2001/4/1
N2 - 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.
AB - 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.
U2 - 10.1016/S0925-8388(01)00909-4
DO - 10.1016/S0925-8388(01)00909-4
M3 - Article
SN - 0925-8388
VL - 319
SP - 62
EP - 73
JO - Journal of Alloys and Compounds
JF - Journal of Alloys and Compounds
IS - 1-2
ER -