First-Principle Calculation on the Effect of Mn and In on the Structural Stability and Magnetic Moment of SmCo7 Alloys
Received date: 2020-09-30
Revised date: 2020-12-17
Online published: 2021-01-19
Supported by
National Key Research and Development Program of China(2018YFB0703902、2016YFB0700501、2016YFB0700503)
Among the rare-earth permanent magnetic materials, Sm-Co-based alloys exhibit superior magnetic properties at high temperatures. However, their high-temperature applications are limited by their relatively low saturation magnetization and structural stability. The stability and magnetic properties of these alloys can be enhanced by adding proper alloying elements. In the search for new permanent high-performance magnets, researchers have systematically investigated the structures and magnetic properties of variously doped Sm-Co phases. The present research investigates the structural stability and magnetic properties of Sm-Co based alloys using a crystal structure model of SmCo7 with an accurate atomic ratio (Sm∶Co = 1∶7). To explain the coexisting multiphase phenomenon observed in experiments, Mn- and In-doped Sm-Co alloys were modeled by first-principles calculations. Systematic calculations were conducted on these models, and were combined with thermodynamics calculations to determine the preferred occupation sites of the doping elements and their change rule with temperature. Based on the calculated energy and electronic structures, the structural stabilities of the alloys were studied. The Mn and In dopants influenced the interactions among the Co atoms in the studied alloys. A microscopic mechanism of stability improvement in the SmCo7-based alloys was then proposed. The magnetic-moment calculation showed that the Mn additive enhanced the total magnetic moment of the SmCo7 alloys. This finding explains the effects of doping elements on the saturation magnetization of the SmCo7 alloys.
Fei MAO , Hao LU , Fawei TANG , Kai GUO , Dong LIU , Xiaoyan SONG . First-Principle Calculation on the Effect of Mn and In on the Structural Stability and Magnetic Moment of SmCo7 Alloys[J]. Acta Metall Sin, 2021 , 57(7) : 948 -958 . DOI: 10.11900/0412.1961.2020.00397
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