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First-principle study of the structural, electronic, and magnetic properties of amorphous Fe-B alloys |
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| Authors: | Hua Tian Chong Zhang JiJun Zhao Chuang Dong Bin Wen Qing Wang |
| Affiliation: | a Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China b School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, China c College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China d State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China |
| Abstract: | The structural, electronic, and magnetic properties of amorphous Fe100−xBx alloys (x=9, 17, 25, 27.3, 33.3, 36.3) are investigated using first-principles calculations. In these amorphous alloys, the short-range order is manifested as a series of Fe- or B-centered polyhedra such as tricapped trigonal prism, icosahedron, and bcc-like structural unit. The electron densities of states of the amorphous alloys resemble those of crystalline Fe borides, which further confirm the similarity of the local order in the amorphous and crystalline phases. All B atoms carry small negative moments of about −0.1μB, while small negative moments are also found on very few Fe sites for the Fe-rich compositions (x=9, 17). The average magnetic moment per Fe atom decreases nonlinearly with increasing B composition, which can be associated with the nonlinear relationship between mass density and composition. |
| Keywords: | Metallic glasses Fe-B Short-range order Magnetic properties Electronic properties |
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