中国物理B ›› 2009, Vol. 18 ›› Issue (11): 4949-4954.doi: 10.1088/1674-1056/18/11/055

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Reverse Monte Carlo study on structural order in liquid and glassy AlFe alloys

李辉1, 张洁1, 宋西贵1, 边秀房1, 张景祥2   

  1. (1)Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061, China; (2)Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061, China;School of Information Science and Engineering, University of Jinan, Jinan 250022, China
  • 收稿日期:2008-12-15 修回日期:2009-03-06 出版日期:2009-11-20 发布日期:2009-11-20
  • 基金资助:
    Project supported partially by the National Natural Science Foundation of China (Grant Nos 50831003 and 50871062), New Century Excellent Talent Program of Ministry of Education of China (Grant No NCET-05-0599), the National Basic Research Program of China (Grant No 2007CB613901), the National Science Foundation for Distinguished Young Scholars of China (Grant No 50625101), the Scientific Research Foundation for Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No JIAO WAI SI LIU2007--1108) and the National Science Foundation for Distinguished Young Scholars of Shandong Province, China (Grant No JQ200817).

Reverse Monte Carlo study on structural order in liquid and glassy AlFe alloys

Zhang Jing-Xiang(张景祥)a)b)†,Li Hui(李辉) a),Zhang Jie(张洁)a), Song Xi-Gui(宋西贵)a), and Bian Xiu-Fang(边秀房) a)   

  1. a Key Lab of Liquid Structure and Heredity of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, Jinan 250061, China; b School of Information Science and Engineering, University of Jinan, Jinan 250022, China
  • Received:2008-12-15 Revised:2009-03-06 Online:2009-11-20 Published:2009-11-20
  • Supported by:
    Project supported partially by the National Natural Science Foundation of China (Grant Nos 50831003 and 50871062), New Century Excellent Talent Program of Ministry of Education of China (Grant No NCET-05-0599), the National Basic Research Program of China (Grant No 2007CB613901), the National Science Foundation for Distinguished Young Scholars of China (Grant No 50625101), the Scientific Research Foundation for Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No JIAO WAI SI LIU2007--1108) and the National Science Foundation for Distinguished Young Scholars of Shandong Province, China (Grant No JQ200817).

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摘要： This paper reports that anomalous local order in liquid and glassy AlFeCe alloy has been detected by x-ray diffraction measurements. The addition of the element Ce has a great effect on this local structural order. The element Ce favours interpenetration of the icosahedra by sharing a common face and edges. It argues that frustration between this short-range order and the long-range crystalline order controls the glass-forming ability of these liquids. The obtained results suggest that a system having a stronger tendency to show local icosahedral order should be a better glass-former. This scenario also naturally explains the close relationship between the local icosahedral order in a liquid, glass-forming ability, and the nucleation barrier. Such topological local order has also been analysed directly using the reverse Monte Carlo method. It also estimated the fraction of local ordered and disordered structural units in a glassy AlFeCe alloy.

Abstract: This paper reports that anomalous local order in liquid and glassy AlFeCe alloy has been detected by x-ray diffraction measurements. The addition of the element Ce has a great effect on this local structural order. The element Ce favours interpenetration of the icosahedra by sharing a common face and edges. It argues that frustration between this short-range order and the long-range crystalline order controls the glass-forming ability of these liquids. The obtained results suggest that a system having a stronger tendency to show local icosahedral order should be a better glass-former. This scenario also naturally explains the close relationship between the local icosahedral order in a liquid, glass-forming ability, and the nucleation barrier. Such topological local order has also been analysed directly using the reverse Monte Carlo method. It also estimated the fraction of local ordered and disordered structural units in a glassy AlFeCe alloy.

Key words: reverse Monte Carlo, x-ray diffraction (XRD), liquid metal, metallic glass

中图分类号:  (Liquid metals and alloys)

  • 61.25.Mv
61.43.Dq (Amorphous semiconductors, metals, and alloys) 64.70.P- (Glass transitions of specific systems) 61.43.Bn (Structural modeling: serial-addition models, computer simulation) 61.20.Ja (Computer simulation of liquid structure)