Local structures and structural phase change in Ni-Zr-Nb glassy alloys composed of Ni5Zr5Nb3 icosahedral clusters
Local structures and structural phase change in Ni-Zr-Nb glassy alloys composed of Ni5Zr5Nb3 icosahedral clusters
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DOI：
10.1063/1.4817500
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发表时间：
2013-08-14
影响因子：
3.2
通讯作者：
Fukuhara, Mikio
中科院分区：
文献类型：
--
作者：
Fujima, Nobuhisa;Hoshino, Toshiharu;Fukuhara, Mikio
我们建立了以Ni5Zr5Nb3的八个二十面体为结构单元的Ni-Zr-Nb玻璃合金的局域结构模型Ni48Zr40Nb24。我们用第一性原理计算对112个原子的结构进行了全面优化，根据二十面体的排列情况，在结构中发现了两个特征相：一个是二十面体结构保持完好的非晶相，另一个是与晶化相对应的周期相，其中二十面体转变为面心立方八面体。Nb原子团簇可能在抗晶化中起关键作用。(C)2013 AIP出版有限责任公司。
We construct a local structural model for Ni-Zr-Nb glassy alloys, Ni48Zr40Nb24, which contains eight icosahedra of Ni5Zr5Nb3 as the structural units. We fully optimize the 112-atom structures by first principles calculation, and find two characteristic phases in the structures depending on the alignment of the icosahedra: an amorphous phase where the icosahedral structure well remains and a periodic phase corresponding to crystallization where the icosahedra change to fcc-like cuboctahedra. Nb atom-clustering may play a key role in anti-crystallization. (C) 2013 AIP Publishing LLC.