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首页> 外文期刊>International journal of nanoscience >COMPUTATIONAL STUDY OF TERNARY ALLOY NANOCLUSTER COMPOSITIONAL STRUCTURES: Ni-Cu-Rh VERSUS Ni-Cu-Pd
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COMPUTATIONAL STUDY OF TERNARY ALLOY NANOCLUSTER COMPOSITIONAL STRUCTURES: Ni-Cu-Rh VERSUS Ni-Cu-Pd

机译：三元合金纳米簇组成结构的计算研究：Ni-Cu-Rh与Ni-Cu-Pd

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摘要

The Free-energy Concentration Expansion Method (FCEM) was utilized for the prediction of compositional structures in Ni-Cu-Rh cubo-octahedron nanoclusters in comparison to recently reported Ni-Cu-Pd data. While both systems exhibit site-specific, sequentially competitive surface segregation (and resultant core separations), remarkable differences governed by the opposite heteronuclear effective interactions, were noted in the surface compositional patterns. Thus, at relatively low temperatures "mixed" Cu/Pd ordering takes place at the Ni-Cu-Pd cluster surface, whereas in the Ni-Cu-Rh cluster Cu and Ni populate separate low and high-coordinated surface sites, thus forming a kind of "demixed surface order". Dissimilarities in the temperature dependence are discussed in terms of the interplay of segregation and compositional order. Such findings may have implications in heterogeneous catalysis and other technologies based on highly dispersed alloyed particles.
机译：与最近报道的Ni-Cu-Pd数据相比，自由能浓度扩展法（FCEM）用于预测Ni-Cu-Rh立方八面体纳米团簇的组成结构。虽然这两个系统都显示出特定于位置的，依次竞争的表面分离（以及由此产生的核心分离），但在表面组成模式中却注意到了由相反的异核有效相互作用所控制的显着差异。因此，在相对较低的温度下，Ni / Cu-Pd团簇表面发生“混合”的Cu / Pd有序，而在Ni-Cu-Rh团簇中，Cu和Ni分别占据了低和高配位的表面位置，从而形成了一种“表面褪色的秩序”。关于温度依赖性的不同之处，根据偏析和组成顺序的相互作用进行了讨论。这些发现可能对多相催化和其他基于高度分散的合金颗粒的技术产生影响。

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