Abstract

Surface segregation in Ni–Cu binary nanowire is studied using an integrated approach that combines atomistic (molecular dynamics) and thermodynamic simulation. It is shown that a tendency toward the spontaneous surface segregation of Cu atoms is a factor that stabilizes bimetallic structure Ni (core)/Cu (shell) and destabilizes structure Cu (core)/Ni (shell).

中文翻译：

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表面偏析是二元金属纳米线稳定性和不稳定性的一个因素

摘要

使用结合了原子（分子动力学）和热力学模拟的集成方法研究了Ni-Cu二元纳米线中的表面偏析。已经表明，Cu原子的自发表面偏析的趋势是稳定双金属结构Ni（核）/ Cu（壳）并且使结构Cu（核）/ Ni（壳）不稳定的因素。