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The initiation of stress corrosion cracking in fcc Fe–Cr–Ni ternary alloys was studied by means of quantum chemical molecular dynamics at 288°C. This study showed that the iron and chromium atoms segregate faster than nickel atoms at the surfaces. The atomic model showed that nickel enrichment occurred at the inner oxide layer. The binding energy helps reduce the mobility of the nickel atoms. The...
Quantum chemical molecular dynamics simulation was applied to study the oxidation of bare Fe (111) and Fe–Cr (111) surfaces with strain in high temperature water. Simulation results implied the surface morphologies differ from Fe to Fe–Cr because of strong bond between oxygen and chromium atoms. Oxygen atoms were trapped around chromium atoms at Fe–Cr surface, whereas oxygen penetrated into the lattice...
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