Effect of mutual substitution of Fe and Ni elements on the plasticity of Fe/Ni-based amorphous alloys: Ab initio molecular dynamics simulations
Effect of mutual substitution of Fe and Ni elements on the plasticity of Fe/Ni-based amorphous alloys: Ab initio molecular dynamics simulations
复制标题
Fe和Ni元素相互替代对Fe/Ni基非晶合金塑性的影响：从头算分子动力学模拟
DOI：
10.1016/j.jnoncrysol.2019.03.040
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发表时间：
2019
影响因子：
3.5
通讯作者：
Li Hongxiang
中科院分区：
文献类型：
--
作者：
Yue Zhuanhui;Li Qiang;Zhang Wenbiao;Li Mingcan;Duan Haiming;Chang Chuntao;Li Hongxiang
为了从原子排列结构的角度研究Fe和Ni的相互替代对Fe/Ni基金属玻璃塑性的影响，用从头算分子动力学(AIMD)方法研究了Fe80P14B6、Fe40Ni40P14B6和Ni80P14B6MGs的短程有序(SRO)和中程有序(MRO)结构。结果表明，与Fe80P14B6和Ni80P14B6MG相比，Fe40Ni40P14B6 MG具有更多的顶点共享团簇和更少的边共享团簇，这表明Fe40Ni40P14B6 MG在MRO上具有更多的空洞或边界，这有利于塑性变形。此外，在Fe80P14B6和Ni80P14B6 MG中，较大的团簇与相对较小的团簇有较强的联系，而在Fe40Ni40P14B6 MG中，尺寸相近的团簇倾向于形成最近邻。与前者相比，后者的连接方式可以形成相对松散的堆积，有利于塑性变形。Fe40Ni40P14B6 MG具有较多的142×、1441和1661键对，为晶状团簇，而相对较小的是1551和1541。此外，与Fe80P14B6和Ni80P14B6MGs相比，Fe40Ni40P14B6的<；0 0 12 0，<；0 1 10 2，<；0 2 10 1，<；0 4 4 3和<；0 4 4 6，表明在Fe/Ni基镁合金中，以Ni取代Fe或以Fe取代Ni降低了5倍的转动对称性，有利于塑性。
In order to study the effect of the mutual substitution of Fe and Ni on the plasticity of Fe/Ni-based metallic glasses (MGs) from the atomic arrangement structure perspective, we investigate the short-range order (SRO) and medium-range order (MRO) structures of Fe80P14B6, Fe40Ni40P14B6and Ni80P14B6MGs using ab initio molecular dynamics (AIMD) simulations method. The results reveal that Fe40Ni40P14B6MG has more vertex-sharing clusters and less edge-sharing clusters compared to Fe80P14B6and Ni80P14B6MGs, indicating that Fe40Ni40P14B6MG possesses more cavities or boundaries on MRO, which are beneficial for plastic deformation. In addition, large clusters have a relatively strong connection with comparatively smaller clusters in Fe80P14B6and Ni80P14B6MGs while the clusters with the similar size tend to form the nearest neighbor in Fe40Ni40P14B6MG. Compared with the former, the connection mode of the latter may form relatively loose packing, which can facilitate plastic deformation. Fe40Ni40P14B6MG has larger population of 142×, 1441 and 1661 bond pairs, which are crystal-like clusters, and relatively smaller 1551and 1541. Besides, Fe40Ni40P14B6MG has less <0 0 12 0>, <0 1 10 2> and <0 2 10 1> clusters and more <0 4 4 3> and <0 4 4 6> compared to Fe80P14B6and Ni80P14B6MGs, indicating the replacement of Fe by Ni or Ni by Fe in Fe/Ni-based MGs reduces five-fold rotational symmetry, which is beneficial to plasticity.