Title of article :
Theoretical study of structure, magnetism and lattice vibrations of intermetallics Lu2(Fe, T)17 and their hydrides
Author/Authors :
Qian، نويسنده , , Ping and Li، نويسنده , , Jinchun and Li، نويسنده , , Ya-Ping and Yuan، نويسنده , , Xiaojian and Wang، نويسنده , , Yi-Wen and Shen، نويسنده , , Jiang and Chen، نويسنده , , Nan-Xian، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Abstract :
A systemic study of the structural properties of the rare-earth intermetallics Lu2(Fe, T)17 (T = Mn, Ru) and their hydrides has been performed by a series of interatomic pair potentials. The site preference of T atoms at Fe sites is evaluated and the order is given as 4f, 12k, 12j and 6g for Lu2(Fe, T)17. The interstitial H atoms only occupy 6h interstitial sites in Lu2(Fe, T)17. The calculated lattice constants agree with a report in the literature. We have calculated the magnetic moments of Lu2(Fe, T)17 compounds. Results showed that the calculated total magnetic moment of Lu2Fe17 compound is M = 37.34 μB/f.u. Furthermore, the total and partial phonon densities of states are evaluated first for Lu2(Fe, T)17 and their hydrides with the hexagonal Th2Ni17-type structure.
Keywords :
A. Rare-earth intermetallics , B. Magnetic properties , E. Phase stability , D. Site occupancy
Journal title :
Intermetallics
Journal title :
Intermetallics
