Structural Stability and Transformation of Pt-Ru Bimetallic Nano Clusters: A Study of Modified Embedded Atom Method
HB Liu and E Sosa and GCD la Torre and MA Espinosa-Medina, JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 201-206 (2011).
In this work, structural stability and thermal transformation of Pt-Ru bimetallic nano clusters are studied by molecular dynamics simulations, combined with the modified embedded atom method. For a more accurate description of the interatomic interactions, new modified embedded atom method alloying parameters are derived based on ab initio density functional theory data. The calculated alloying formation energies show that all kinds of structures are energetically stable and the most stable structures are solid solution clusters, and then the core/shell, eutectic-like clusters. For solid solution, core/shell, eutectic-like clusters, all of them can exist at a wide range of temperature, till a high temperature, core/shell and eutectic-like structure may transform into solid solution structures. Additionally, no apparent surface segregation was observed.
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