Atomistic model of an oxide film in contact with a liquid metal coolant: Defects concentrations and chemical potentials of dissolved Fe-O

NA Fominykh and VP Nikolskiy and VV Stegailov, COMPUTATIONAL MATERIALS SCIENCE, 220, 112061 (2023).

DOI: 10.1016/j.commatsci.2023.112061

The paper considers a prototype atomistic model of an oxide film with a wustite structure in contact with a liquid metal coolant containing dissolved iron and oxygen. On the basis of direct molecular dynamics modeling with the Tersoff interatomic potential for Fe-O, we check the correspondence between the formation free energies of defects, determined from the temperature dependencies of their equilibrium concentrations, and the formation free energies determined from the calculation of the chemical potentials of dissolved iron and oxygen, the static calculations for defect energies and thermodynamic integration for defect entropies in the oxide lattice. The influence of liquid metal coolant on the chemical potentials of solvated Fe-O is highlighted. These results pave a way for bridging the gap between multiscale models of oxide film formation and ab initio first principles calculations of atomistic models.

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