Correlation between local structure of melts and glass forming ability for Fe78M9B13 (M=Nb, Si, and Zr) alloys

被引:21
作者
Pan, S. P. [1 ]
Qin, J. Y. [1 ]
Gu, T. K. [1 ]
Yang, L. [1 ]
Bian, X. F. [1 ]
机构
[1] Shandong Univ, Minist Educ, Key Lab Liquid Struct & Hered Mat, Jinan 250061, Peoples R China
基金
中国国家自然科学基金;
关键词
AUGMENTED-WAVE METHOD; MOLECULAR-DYNAMICS; DIFFRACTION; NB;
D O I
10.1063/1.3041473
中图分类号
O59 [应用物理学];
学科分类号
摘要
The structures of Fe78M9B13 (M=Nb, Si, and Zr) melts have been studied by ab initio molecular dynamics simulation. The essential features of the structures are the same in these melts. Prism-type local atomic arrangements dominate around B atoms and icosahedral-like clusters are frequently found around Fe atoms. However, the structures of the three melts differ in the degree of structural distortion caused by introducing M atoms to the prisms. The structural and dynamical properties of these melts change with different M elements, suggesting that they are closely correlated with their glass formation. The degree of complexity of molten structure caused by the interactions among Fe, M, and B may play an important role in their glass forming ability. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3041473]
引用
收藏
页数:4
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