Phase-Field Modeling of Phase Transformations in Platinum-Based Alloy Nanoparticles

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  • Yamakawa Shunsuke
    Toyota Central R&D Labs, Inc. Department of Materials Science and Engineering, Nagoya Institute of Technology
  • Asahi Ryoji
    Toyota Central R&D Labs, Inc.
  • Koyama Toshiyuki
    Department of Materials Science and Engineering, Nagoya Institute of Technology

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A phase-field model that describes the phase decomposition and phase transformations inside platinum-based alloy nanoparticles is developed to elucidate the effects of particle size, alloy composition, and heat-treatment temperature on the microstructure formation. FePt, CoPt, NiPt, CuPt and IrPt binary alloy nanoparticles with diameters of less than 10 nm are investigated. The calculation results clearly show that surface segregation and atomic ordering are sensitive to the alloy components and particle size, and that the equilibrium nanostructure obtained varies according to the balance between the surface energy and chemical interaction between atomic components. Platinum-based alloy nanoparticles are expected to find applications as electrocatalysts in polymer electrolyte fuel cells. Thus, the proposed phase-field approach demonstrates its usefulness for the control of the radial distributions of each alloying component within a nanoparticle, leading to improvements in the activity and durability of the catalyst and reducing the required amount of platinum loading.

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