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Updated: Oct 7, 2025
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
A casting combined quenching strategy to prepare PdAg single atom alloys designed using the cluster expansion
Minghao Hua1, Xuelei Tian1, Shuo Li1
1Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, School of Materials Science and Engineering, Shandong University, 250061, Jinan, China. lxh12345@sdu.edu.cn.
Abstract:
In this work, the surface structure of a PdAg alloy is investigated by cluster expansion (CE) combined Monte Carlo (MC) simulations. All systems with different component proportions show an obvious component segregation corresponding to the depth from the surface. A significant amount of Ag is observed on the first layer, and Pd is concentrated significantly on the second layer. The Pd distribution on the PdAg surfaces is closely related to the temperature and composition ascribed to the concentration and configurational entropy effects, which are explicitly treated in MC simulations. The vacancies mainly distribute separately. The simulation results show good agreement with the experimental evidence. Moreover, we demonstrated a general and highly effective casting combined quenching strategy for controlling the ensemble size and chemical composition of alloy surfaces which could successfully be applied to the large-scale production of SAA.
