分子动力学模拟研究Ni64.5Zr 35.5金属玻璃的结构和化学有序
Structural and Chemical Orders in Ni64.5Zr35.5 Metallic Glass by Molecular Dynamics Simulation
摘要：
采用分子动力学（MD）模拟方法研究了Ni 64.5 Zr 35.5金属玻璃的原子结构。室温下MD玻璃样品的计算结构因子与X射线衍射（XRD）和中子衍射（ND）实验数据吻合良好。利用两两簇排列和团簇分析方法，我们发现Ni 64.5Zr 35.5玻璃样品中Ni原子周围存在三种主要的短程有序（SRO）模体，混合二十面体（ICO）立方体，Twined-Cube和二十面体类集群。此外，化学有序和中程有序（MRO）分析表明，混合ICO立方体和Twined-Cube团簇表现出晶体B2相的特征。我们的模拟结果表明，Ni64.5Zr35.5的弱玻璃形成能力（GFA）可以归因于形成ICO SRO和晶体Mixed-ICO-Cube和Twined-Cube图案之间的竞争的玻璃形成。
英文摘要：
The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and neutron diffraction (ND) experimental data. Using the pairwise cluster alignment and clique analysis methods, we show that there are three types dominant short-range order (SRO) motifs around Ni atoms in the glass sample of Ni64.5Zr35.5, i.e., Mixed-Icosahedron(ICO)-Cube, Twined-Cube and icosahedron-like clusters. Furthermore, chemical order and medium-range order (MRO) analysis show that the Mixed-ICO-Cube and Twined-Cube clusters exhibit the characteristics of the crystalline B2 phase. Our simulation results suggest that the weak glass-forming ability (GFA) of Ni64.5Zr35.5 can be attributed to the competition between the glass forming ICO SRO and the crystalline Mixed-ICO-Cube and Twined-Cube motifs.
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