Embedding functions for Pt and Pd: recalculation and verification on properties of bulk phases, Pt, Pd, and Pt-Pd nanoparticles

VM Samsonov and AA Romanov and AY Kartoshkin and IV Talyzin and VV Puytov, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 128, 826 (2022).

DOI: 10.1007/s00339-022-05922-1

We have accurately recalculated the embedding functions for Pt and Pd in the frames of the basic embedded atom method (EAM) scheme primarily developed by Daw and Baskes. The main motivation behind such a problem is that some later EAM parameterizations inadequately predict for Pd a higher melting temperature than for Pt. So, other results obtained by employing these parameterizations are also called into question. Our numerically calculated EAM functions for Pt and Pd were verified theoretically and in molecular dynamics simulations of bulk Pt and Pd phases as well as of Pt, Pd, and binary Pt-Pd nanoparticles. In particular, bulk densities in the solid and liquid states, temperatures and heats of melting, and bulk moduli of Pt and Pd were evaluated. Besides, the elastic constants C-11, C-12, and C-44 were theoretically recalculated. All the verification results at least satisfactorily agree with the available experimental data. One of the advantages of our embedding functions is that they are suitable for atomistic simulations of Pt- and Pd-based alloys as well. In particular, our embedding functions quite adequately predict segregation of Pd atoms to the surface of binary Pt-Pd nanoparticles.

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