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- W2968763355 endingPage "151888" @default.
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- W2968763355 abstract "Structural stability, magnetic properties and electronic structures of SmCo4.5M0.5 alloys with doping elements of transition metals M = Ti, Zr, Hf, Mn and Cr were studied systematically based on the first-principles calculations and statistical thermodynamics. It was found that the addition of Ti, Zr, Hf and Mn was beneficial to the stability of the SmCo5 phase, while doping of Cr was detrimental. The effect of temperature on the site occupancy of the doping elements was studied, which showed that the SmCo4.5M0.5 ternary alloys can be stabilized by doping Mn, Ti and Hf in a wide temperature range. The calculations for magnetic properties indicated that the total magnetic moment of the SmCo5 system was usually weakened by doping non-magnetic elements to some extent, however, doping Mn can increase the total magnetic moment. The magnetic properties of the doped SmCo5 system were analyzed based on the electronic structure. It revealed that Mn exhibits obvious magnetism in SmCo5 and has little influence on the magnetic moment of the surrounding Co atoms, leading to an improved overall magnetic moment. Based on the combination of phase stability and magnetic properties, Mn is proposed as the optimum doping element among the investigated transition metals for the SmCo5 system." @default.
- W2968763355 created "2019-08-22" @default.
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- W2968763355 date "2019-11-01" @default.
- W2968763355 modified "2023-10-15" @default.
- W2968763355 title "Structural stability and magnetic properties of SmCo5 compounds doped with transition metal elements" @default.
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- W2968763355 doi "https://doi.org/10.1016/j.jallcom.2019.151888" @default.
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