期刊
PHYSICAL REVIEW B
卷 91, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.245401
关键词
-
资金
- Deutsche Forschungsgemeinschaft (DFG) [1681]
- Leipzig Graduate School of Natural Sciences Building with Molecules and Nano Objects (BuildMoNa)
- European Union and the Free State of Saxony (LenA project) [100074065]
We analyze the segregation behavior of bimetallic nanoparticles (NPs) with moderate miscibility gap by applying a combined experimental/simulation approach to Cu/Ni as a model system. Using a hybrid molecular dynamics/Metropolis Monte Carlo algorithm (MD/MMC) based on the embedded atom method (EAM), we derive the equilibrium distribution of atomic species in the clusters for varying concentrations and particle structures. To cross-check the predictive power of our approach, we compare these results with modified EAM (MEAM) and density functional theory based ab initio calculations. This permits to identify possible shortcomings of the EAM when used to describe bimetallic NPs. Additionally, we isolate vibrational entropy contributions to the free energy of the NPs and special focus is put on the possibility of entropic stabilization of segregated versus solid solution NPs. Finally, we complement our simulations by experimental results, which are obtained by studying the behavior of plasma gas condensation synthesized Ni@Cu core-shell (CS) particles upon annealing.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据