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Structural and magnetic properties of Ni2CoSi: First-principles calculation and experimental realization
Affiliation:1. School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, PR China;2. State Key Laboratory of Precision Measuring Technology and Instruments, Tianjin University, Tianjin 300072, PR China;1. Fujian Provincial Key Laboratory of Materials Genome and College of Materials, Xiamen University, Xiamen 361005, PR China;2. Department of Materials Science, Graduate School of Engineering, Tohoku University, Sendai 980-8579, Japan;1. School of Physics and Physical Engineering, Shandong Provincial Key Laboratory of Laser Polarization and Information Technology, Qufu Normal University, 273165 Qufu, China;2. Shandong Collegial Key Laboratory of Biotechnology and Utilization of Biological Resources, College of Life Science, Dezhou University, Dezhou 253023, China;1. School of Materials Science and Engineering, Central South University, Changsha 410083, Hunan, PR China;2. Education Ministry Key Laboratory of Non-ferrous Materials Science and Engineering, Central South University, Changsha 410083, PR China;1. School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China;2. Center for the Condensed-Matter Science and Technology, Department of Physics, Harbin Institute of Technology, Harbin 150001, China;3. Department of Physics, School of Science, Tianjin Polytechnic University, Tianjin 300130, China;4. Key Laboratory for Photonic and Electronic Bandgap Materials, Ministry of Education, College of Chemistry and Chemical Engineering, Harbin Normal University, Harbin 150025, China;5. College of Science, Northeast Forestry University, Harbin 150040, China;6. State Key Laboratory for Magnetism, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China;1. Thermal Processing Technology Center, Illinois Institute of Technology (IIT), 10 West 32nd Street, Chicago, IL 60616, USA;2. Mechanical, Materials and Aerospace Department, Illinois Institute of Technology (IIT), 10 West 32nd Street, Chicago, IL 60616, USA;1. Departamento de Física de Materiales, Universidad del País Vasco, Apdo. 1072, 20080 San Sebastián, Spain;2. Faculty of Science, UPJS, Park Angelinum 9, 04154 Ko?ice, Slovakia;3. Centre of Low Temperature Physics, Institute of Experimental Physics, Slovak Academy of Sciences & P.J.?afárik University, Watsonova 47, SK-04001 Ko?ice, Slovakia;4. Department of Physics, FEEI, Technical University of Kosice, Kosice, Slovakia
Abstract:BCC Heusler phase Ni2CoSi has been predicted to be a promising candidate to realize magnetic field induced martensitic transformation. We tried to prepare Ni2CoSi single phase using different methods. Single phase Ni2CoSi cannot be synthesized by arc-melting and annealing. Then we used mechanical alloying method to synthesize Ni2CoSi. But a FCC phase rather than BCC was obtained after ball-milling. The lattice constant of FCC Ni2CoSi is 3.52 Å and the Curie temperature is around 900 K. The saturation magnetization at 5 K is 2.44μB/f.u. This FCC phase is stable and no transition is observed when heating to 1173 K. The electronic structure and phase stability of the FCC and BCC Heusler phase have been investigated by first-principles calculations. The FCC Ni2CoSi has lower total energy compared with BCC, agreeing with the experimental observation. But the calculated total moment is much smaller than the Ms at 5 K. This difference is related to the atomic disorder and was discussed by KKR-CPA calculation.
Keywords:A  Magnetic alloys  B  Electronic structure  Magnetic properties  C  Mechanical alloying and milling  E  Ab-initio calculations
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