Hello Researchers,
I am trying to explain corrosion mechanisms in alloys through DFT. i wanna know which fundamental thermodynamic properties i need to calculate to explain corrosion in alloys.
Corrison process often has anion adsoprtion, insertion into metal surfaces and oxidation of metal surfaces. In DFT, you can calculate the anion adsorption on metal surfaces, and anion diffusion from surface into bulk. And if you could provide more experiment detail, there are much more that DFT can do.
the calculation of Gibbs free energy, enthalpy, entropy, and electrode potentials through first principles studies can provide insights into the thermodynamics of the corrosion process. These properties help determine the stability of different phases and species involved in corrosion reactions, as well as the driving forces for the oxidation and reduction reactions taking place within the metal alloy.
First-principles studies, which often involve quantum mechanical calculations, can provide valuable insights into the thermodynamic properties that are crucial for explaining corrosion in metals and alloys. Some key thermodynamic properties that are relevant to corrosion studies include, Formation energies, Redox potential, chemical potential, Diffusion energies, change in free energy, change in entropy etc.
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