title: The influence of liquid Pb-Bi on the anti-corrosion behavior of Fe3O4: a first-principles study.
abstract: In this work, the influence of Pb and Bi atoms on the anti-corrosion behavior of the oxide film (Fe3O4) formed on steel surface is investigated based on first-principles calculations. Through calculations of the formation energies, we find that Pb and Bi atoms can promote the formation of point defects, such as interstitial atoms and vacancies in Fe3O4. Besides, the effects of the concentration of Pb (or Bi) and pressure on the formation of these defects are also studied. Our results depict that a high density of Pb (or Bi) and compression pressure can promote the formation of defects in Fe3O4 significantly. Furthermore, the energy barriers for Pb and Bi atom migration in Fe3O4 are also estimated using the climbing image nudge elastic band (CI-NEB) method, which implies that Pb and Bi can diffuse more easily in Fe3O4 compared to Fe. Our results reveal the underlying mechanism of how Pb and Bi influence the anti-corrosion ability of oxide films in an accelerate driven system (ADS). It is instructive for improving the corrosion resistance of the oxide films in the ADS.
authors.affiliation: Laboratory of Amorphous Materials, School of Materials Science and Engineering, Hefei University of Technology, Hefei, Anhui 230009, P. R. China. rlzhou@hfut.edu.cn.
authors.forename: Dongdong
authors.initials: D
authors.lastname: Li
authors.affiliation: Laboratory of Amorphous Materials, School of Materials Science and Engineering, Hefei University of Technology, Hefei, Anhui 230009, P. R. China. rlzhou@hfut.edu.cn.
authors.forename: Bingyan
authors.initials: B
authors.lastname: Qu
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China. bcpan@ustc.edu.cn.
authors.forename: H Y
authors.initials: HY
authors.lastname: He
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, P. R. China.
authors.forename: Y G
authors.initials: YG
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, P. R. China.
authors.forename: Yichun
authors.initials: Y
authors.lastname: Xu
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China. bcpan@ustc.edu.cn.
authors.forename: B C
authors.initials: BC
authors.lastname: Pan
authors.affiliation: Laboratory of Amorphous Materials, School of Materials Science and Engineering, Hefei University of Technology, Hefei, Anhui 230009, P. R. China. rlzhou@hfut.edu.cn.
authors.forename: Rulong
authors.initials: R
authors.lastname: Zhou