Fundamental effect of lead on mechanical properties of iron from a constructed iron-lead potential

ZY Shi and YJ Shen and DK Peng and YC Jiang and HR Gong, COMPUTATIONAL MATERIALS SCIENCE, 212, 111587 (2022).

DOI: 10.1016/j.commatsci.2022.111587

A new n-body potential has been constructed for the immiscible Fe-Pb system by means of the embedded-atom method through the fitting of data from experiments and first principles calculations. Molecular dynamic simulations based on this constructed potential indicate that the lattice constants of Fe-Pb solid solutions increase with the increase of Pb composition, and that FCC and BCC Fe(x)Pb(100-x )solid solutions are energetically more favorable with lower heats of formation when 0 < x < 56.9 and 56.9 < x < 100, respectively. Simulations also signify that the addition of a small percentage of Pb in Fe could dramatically decrease the tensile strength and increase the brittleness of BCC Fe, and that the formation of grain boundary would reduce the tensile strength and ductility of BCC Fe and FePb. The derived results are in good agreement with those from experiments and thermodynamic model in the literature.

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