First-Principle Calculation Assisted Thermodynamic Assessment of the Pt-Pb System
Source abstract
Abstract
Thermodynamic assessment of the Pt-Pb binary system has been performed by combining first-principle calculations with the CALPHAD method. The formation enthalpies of the Pt 3 Pb and PtPb 4 were calculated by using the projector-augmented-wave (PAW) method within the generalized gradient approximation (GGA). The CALPHAD assessment of the Pt-Pb system was then performed. The solution phases (liquid and fcc) were treated as substitutional solutions, the excess Gibbs energies of which were modeled using the Redlich-Kister polynomial. The three intermetallic compounds, Pt 3 Pb, PtPb, and PtPb 4 , were described as stoichiometric phases. Thermodynamic parameters of all the phases were optimized, which reproduces the most experimental data.
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OpenAlex topics: nanoparticles nucleation surface interactions · Advanced Chemical Physics Studies · Advanced Materials Characterization Techniques
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References (23)
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