Site preference, magnetism and lattice vibrations of intermetallics Lu₂Fe17–xTx (T=Cr, Mn, Ru)
- Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083 (China)
- Department of Applied Physics, Hunan University, Changsha 410082 (China)
We present an atomistic study on the phase stability, site preference and lattice constants of the rare earth intermetallics Lu₂Fe17–xTx (T=Cr, Mn, Ru). The calculated preferential occupation site of ternary element T is found to be the 4f site. The order of site preference is given as 4f, 12k, 12j and 6g for Lu₂Fe17–xTx. The calculated lattice parameters are corresponding to the experimental results. We have calculated the magnetic moments of Lu₂Fe17–xTx compounds. Results show that the calculated total magnetic moment of Lu₂Fe₁₇ compound is M=37.34 μB/f.u. In addition, the total and partial phonon densities of states are evaluated first for these complicated structures. - Graphical abstract: The vibrational modes are mostly excited by Fe atoms, Lu contributes to the lower frequencies modes, and the contribution of Ru atoms is the same as Fe atoms. Highlights: • There are no reports on lattice vibrations of Lu₂(Fe, T)17–x (T=Cr, Mn, Ru) compounds. • The phase stability and site preference are evaluated first for the complex structures of Lu₂(Fe, T)17–x (T=Cr, Mn, Ru) compounds. • The lattice inversion method to obtain the interatomic pair potential is the unique one.
- OSTI ID:
- 22306293
- Journal Information:
- Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Vol. 201; ISSN 0022-4596; ISSN JSSCBI
- Country of Publication:
- United States
- Language:
- English
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