The influence of liquid Pb-Bi on the anti-corrosion behavior of Fe3O4: a first-principles study.
作者： Dongdong Li , Bingyan Qu , H. Y. He , Y. G. Zhang , Yichun Xu
DOI: 10.1039/C5CP07564E
关键词:
摘要: In this work, the influence of Pb and Bi atoms on anti-corrosion behavior oxide film (Fe3O4) formed steel surface is investigated based first-principles calculations. Through calculations formation energies, we find that can promote point defects, such as interstitial vacancies in Fe3O4. Besides, effects concentration (or Bi) pressure these defects are also studied. Our results depict a high density compression Fe3O4 significantly. Furthermore, energy barriers for atom migration estimated using climbing image nudge elastic band (CI-NEB) method, which implies diffuse more easily compared to Fe. reveal underlying mechanism how ability films an accelerate driven system (ADS). It instructive improving corrosion resistance ADS.
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