Theoretical calculation of the free energy of mixing of liquid transition-metal alloys using a bond-order potential and thermodynamic perturbation theory
Source abstract
Abstract
Abstract Here, we demonstrate an extensive theoretical analysis of the free energy of mixing of liquid transition-metal alloys. The interatomic interaction is modeled by a semi-empirical potential, where the contributions from nearly-free and tight-binding electrons are described by the pseudopotential perturbation theory and the bond-order tight-binding potential, respectively. The liquid structure and the structure-dependent part of the free energy are calculated through the Weeks-Chandler-Anderson (WCA) approach with the non-additive hard-sphere reference system. The calculated free energy of mixing values shows reasonable agreement with experimental values, especially for alloys with small differences in group numbers for their components.
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Research context
OpenAlex topics: Thermodynamic and Structural Properties of Metals and Alloys · Chemical Thermodynamics and Molecular Structure · Material Dynamics and Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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