摘要
采用基于第一性原理计算的Chen-Mbius三维晶格反演基础上获得的原子间相互作用势参数,运用最陡下降法和共轭梯度法结合起来的最优化计算Smart方法得到了CuxNi19-x(x<19)二元过渡金属混合团簇的稳态构型,发现Cu-Ni混合团簇中有明显Cu元素偏析现象,即Cu和Ni并没有互相混合形成有序结构,而是分别聚集在一起,所形成的体系对称性很低,呈割据状态。
Using first principles total-energy calculations and the Mobius inversion method in metal Cu, Ni and Cu-Ni, We ob- tained the pair-potential from cohesive energy. Structural of Cu-Ni bimetallic clusters derived from the smart method are presented and discussed. In Cu-Ni clusters, the Cu atoms preferentially occupy the surface sites, whereas the Ni atoms occupy the interior of the cluster. Cu segregates to the surface in the Cu-Ni clusters.
出处
《华北科技学院学报》
2011年第1期71-75,共5页
Journal of North China Institute of Science and Technology
基金
华北科技学院科研基金(B09017)
关键词
晶格反演
Cu-Ni混合团簇
稳态结构
Chen＇ s 3 D lattice inverse method
bimetallic clusters
stable structure
