Construction of an n-body Fe-Cu potential and its application in atomistic modeling of Fe-Cu solid solutions

YJ Shen and LC Liu and ST Mi and HR Gong and SF Zhou, JOURNAL OF APPLIED PHYSICS, 127, 045104 (2020).

DOI: 10.1063/1.5129015

By means of the embedded-atom method, a Fe-Cu potential has been constructed through a newly mathematic form of cross potential. The newly constructed Fe-Cu potential has demonstrated to be more reliable than the five reported Fe-Cu potentials. Based on the Fe-Cu potential, the mechanical and thermodynamic properties and the structural stability of Fe-Cu solid solutions in the whole composition range are derived by molecular dynamics simulation. It is found that the heat of formation curves of the FexCu100 (- x) solid solutions with body-centered-cubic (BCC) and face-centered-cubic (FCC) structures intersect at the point of x = 65, implying that FexCu100 (- x) solid solutions with FCC and BCC structures are thermodynamically stable when 0 <= x <= 65 and 65 <= x <= 100, respectively. In addition, the derived lattice constants, structural stability, elastic constants, elastic moduli, heat capacity, and coefficients of thermal expansion of Fe-Cu solid solutions from the new Fe-Cu potential agree well with the data of the experiments, first- principles calculation, and the Miedema model. Published under license by AIP Publishing.

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