title: Phase diagram and segregation of Ag-Co nanoalloys: insights from theory and simulation.
abstract: Understanding the phase diagram is the first step to identifying the structure-performance relationship of a material at the nanoscale. In this work, a modified nanothermodynamical model has been developed to predict the phase diagrams of Ag-Co nanoalloys with the size of 1 ∼ 100 nm, which also overcomes the difference in the predicted results between theory and simulation for the first time. Based on this modified model, the phase diagrams of Ag-Co nanoalloys with various polyhedral morphologies (tetrahedron, cube, octahedron, decahedron, dodecahedron, rhombic dodecahedron, truncated octahedron, cuboctahedron, and icosahedron) have been predicted, showing good agreement with molecular dynamics simulations at the nanoscale of 1 ∼ 4 nm. In addition, the surface segregation of Ag-Co nanoalloys has been predicted with a Co-rich core/Ag-rich surface, which is also consistent with the simulation results. Our results highlight a useful roadmap for bridging the difference between theory and simulation in the prediction of the phase diagram at the nanoscale, which will help both theorists and experimentalists.
authors.affiliation: State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, People's Republic of China.
authors.forename: Zheng
authors.initials: Z
authors.lastname: Zhao
authors.forename: Adrian
authors.initials: A
authors.lastname: Fisher
authors.forename: Daojian
authors.initials: D
authors.lastname: Cheng