Investigation of iron carbide (Fe3C) corrosion in water and acidic solution using ReaxFF molecular dynamics
N Farzi and MH Hydarifard and ME Izadi and H Sabzyan, JOURNAL OF MOLECULAR LIQUIDS, 318, 114006 (2020).
The corrosion of iron carbide was investigated in the water at 298 K and 500 K as a weak electrolyte and a solution of hydrochloric acid at 298 K, using the reactive force field molecular dynamics. The thickness of the passive film, the formed species, and two-dimensional radial distribution function were investigated. The species FeO5H10, FeO4H8, and FeO3H6 were recognized as the products of corrosion reaction in the water at 500 K and FeO5H10, FeO4H8, and FeO5H9 in acidic solution at 298 K. The quantum mechanics calculations have shown that the more stable products in water and acidic solution are FeO4H8 and FeO5H9, respectively. (C) 2020 Elsevier B.V. All rights reserved.
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