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论文类型：期刊论文

发表时间：2012-01-15

发表刊物：PHYSICA B-CONDENSED MATTER

收录刊物：SCIE、EI

卷号：407

期号：2

页面范围：250-257

ISSN号：0921-4526

关键字：Metallic glasses; Fe-B; Short-range order; Magnetic properties; Electronic properties

摘要：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 -0.1 mu(B), 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. (C) 2011 Elsevier B.V. All rights reserved.