分子动力学模拟研究Cu_(60)Zr_(40)非晶中的二十面体结构

Research on Icosahedral Structure of Binary Cu_(60)Zr_(40) Metallic Amorphous by Molecular Dynamics Simulations

采用分子动力学模拟技术,研究不同温度下金属合金非晶Cu60Zr40的结构.计算二十面体个数变化,采用径向分布函数和键对分析法,探讨了非晶结构的变化.结果表明由于快速降温,形成的非晶存在缺陷,随着时间的延伸、温度的降低,缺陷二十面体向更稳定的完整二十面体转化,非晶的稳定性提高了.

By molecular dynamics simulation,the icosaheral structure of binary Cu60Zr40 metallic glasses with different temperature has been studied. The change of icosahedron has been discussed by computing the number of icosahedron,with pair distribution function and pairs analysis method. The results show that, the formation of amorphous has defectsd dued to the rapid cooling, and the defect Icosahedron converted to the more stable complete Icosahedron with the extension of time and the decrease of temperature, the stability of amorphous has improved.