Cu50Zr50非晶合金的形成及其局域原子结构研究.docVIP

  Cu50Zr50 非晶合金的形成及其局域原子结 构研究# 5 10 15 20 25 30 35 40  摘要：本文采用分子动力学模拟方法研究了 Cu50Zr50 非晶合金的形成过程及其局域原子结 构。模拟得到的玻璃转变温度和径向分布函数与实验结果都符合较好。对非晶形成过程中的 结构演化的键对分析表明：随着温度降低，1551、1541 键对数量单调增加，而 1431 键对则 是先升高后降低；非晶合金中以二十面体短程序相关的 1551, 1541 和 1431 键对为主。配位 数（CN）和 Voronoi 多面体结构分析显示：Cu50Zr50 非晶合金中以 Cu 原子为中心的 CN 主 要分布在 10~12 之间，其配位环境以 CN 较少的 Bernal 多面体和二十面体结构为主；而以 Zr 原子为中心的 CN 分布在 13~16 之间, 其几何近邻主要是 CN 较多的畸变二十面体和 Frank-Kasper 多面体。Cu50Zr50 非晶合金中的各种短程序通过共点、共线、共面或嵌套方式 相互连接构成中程有序结构。 关键词：非晶合金；玻璃转变；中程序；Cu-Zr 合金；分子动力学 中图分类号：TG139.+8 Formation and local atomic structures of a Cu-Zr amorphous alloy LI Feng1,2, LIU Xiongjun1, LU Zhaoping1 (1. State Key Laboratory for Advanced Metals and Materials, University of Science and Techonology Beijing, Beijing 100083, China; 2. Engineering Research Center of Materials Behavior and Design, Ministry of Education, Nanjing University of Science and Technology, Nanjing 210094, China) Abstract: In this paper, we studied the glass formation and local atomic structure of Cu50Zr50 amorphous alloy by molecular dynamics (MD) simulations. Both glass transition temperature and pair distribution function obtained from the MD simluations coincide well with experimental results. Bond pair analyses show that the fractions of 1551 and 1541 pairs increase monotonically with decreasing temperature while the fraction of 1431 pair initially increases and then decreases. There are predominant 1551, 1541 and 1431 pairs, which are representative of icosahedral short-range orders, in the Cu50Zr50 amorphous alloy. Voronoi polyhedron combined with coordination number analyses reveal that: (1) The number of coordinating atoms around Cu atoms ranges from 10 to 12, most of which form Benal polyhedra and icosahedra; and (2) The number of coordinating atoms around Zr atoms ranges from 13 to 16, most of which form Frank-Kasper polyhedra and distorted icosahedra. Moreover, three typical medium-range orders were revealed in the amorphous alloy, which are comprised of various short-r