Phase stability and site preference of Sm(Fe,T)12 |
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| Institution: | 1. Department of Physics, Tsinghua University, Beijing 100084, China;2. Institute of Physics, University of Science and Technology, Beijing 100084, China;1. Shizuoka Institute of Science and Technology, 2200-2 Toyosawa, Fukuroi, Shizuoka, 437-8555, Japan;2. Toyota Motor Corporation, 1200 Mishuku, Susono, Shizuoka, 410-1193, Japan;3. Technology Research Association of Magnetic Materials for High-efficiency Motors (Mag-HEM) Higashifuji-Branch, 1200 Mishuku, Susono, Shizuoka, 410-1193, Japan;1. BCMaterials, UPV/EHU Science Park, 48940, Leioa, Spain;2. Department of Electricity & Electronics, University of Basque Country (UPV/EHU), 48940, Leioa, Spain;3. Department of Physics & Astronomy, University of Delaware, Newark, DE, 19716, USA;1. Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA;2. Department of Materials Science and Engineering, University of Delaware, Newark, DE 19716, USA |
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| Abstract: | The structure of intermetallics Sm(Fe,T)12 is analyzed via a quasi-ab initio pair potentials ΦFe–Fe(r), ΦSm–Fe(r), ΦSm–Sm(r), ΦSm–T(r), ΦFe–T(r) and ΦT–T(r). The calculation results show that each of Cr, V, Mo and Ti significantly decreases the cohesive energy of Sm(Fe,T)12, and thus stabilizes its structure of ThMn12. The calculated lattice constants coincide quite well with experimental values. The sequence of site preference occupation is 8i, 8j and 8f, with the 8i occupation corresponding to the greatest energy decrease. The calculated results also show that each of Co, Cu, Ni and Sc does not stabilize the system with the structure of ThMn12. The calculated crystal structure can recover after either an overall wide-range macro-deformation or atomic random motion, demonstrating that an Sm–Fe–T system has the stable structure of ThMn12. The crystal space group remaining consistent at different temperatures is also shown in this paper. All of the results verify that the first principle potentials based on the lattice inversion technique are effective. |
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