Surface segregation and alloying of immiscible Li-Cu and miscible Li-Pb nanoalloys investigated by basin-hopping Monte Carlo method
Surface segregation and alloying of immiscible Li-Cu and miscible Li-Pb nanoalloys investigated by basin-hopping Monte Carlo method
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通过盆地跳跃蒙特卡罗方法研究不混溶 Li-Cu 和混溶 Li-Pb 纳米合金的表面偏析和合金化
DOI：
10.1016/j.commatsci.2018.07.062
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发表时间：
2018-11
影响因子：
3.3
通讯作者：
Dai Xiongying
中科院分区：
文献类型：
--
作者：
Yang Jianyu;Hu Wangyu;Dai Xiongying
采用跳盆蒙特卡罗方法研究了非混相Li-Cu和混相Li-Pb纳米合金的切接移动和几何中心位移算子的构型。用解析嵌入原子法描述了原子间的相互作用。在不同成分的Li-Cu纳米合金中观察到具有五重对称的li -壳和cu -核纳米粒子。对于所考虑的所有成分，没有观察到铜核和锂壳之间的混合。考虑到Li成分小于60%，Li- pb纳米合金表现为B2金属间化合物结构，表面偏析较弱。随着Li含量的增加，纳米合金形状逐渐转变为二十面体结构，呈现L12结构。计算出的多余能量表明，在Li成分为50%时，175个原子的菱形体比147个原子的二十面体更稳定，因为前者得到了完美的B2原子排列。
The configurations of immiscible Li-Cu and miscible Li-Pb nanoalloys are studied by the basin-hopping Monte Carlo method in cut-and-splice move and geometric center displacement operator. The atomic interactions are described by analytic embedded atom method. A Li-shell and Cu-core nanoparticle with fivefold symmetry is observed for the Li-Cu nanoalloys at different compositions. For all compositions considered, no intermixing is observed between the Cu-core and the Li-shell. Considering that the Li composition is smaller than 60%, the Li-Pb nanoalloys exhibit a B2 intermetallic compound structure with weak surface segregation. When the Li composition continues to increase, the nanoalloy shape progressively transforms into icosahedral configuration and exhibits an L12 structure. The calculated excess energy indicates that the 175-atom rhombohedron at the Li composition of 50% is more stable than the 147-atom icosahedron because a perfect B2 atomic arrangement is obtained in the former.
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