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A theoretical study of the oxidation behavior of iron‐based alloy in the supercritical water (SCW) has been carried out based on ReaxFF force‐field molecular dynamics simulation. An atomic model has been proposed to simulate the initial chemisorption reactions and atoms diffusion behavior across the oxide layer. Simulation results imply that Cr addition has an important effect on the oxidation behavior...
This study employed the density functional theory to capture the atomic‐level dissociation processes of steam and investigate the ions migration on Fe(001) and FeCr(001) surfaces, revealing the role of Cr atom in the early oxidation. Various coadsorption structures with different steam‐derived species have been systematically examined to find the most energetically favored surface site. The results...
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