Structural stability and mechanical property of Fe-W solid solutions from a constructed Fe-W potential
ST Mi and HR Gong and JL Fan, JOURNAL OF APPLIED PHYSICS, 126, 115102 (2019).
An Fe-W potential has been constructed by means of the embedded-atom method and has proven to be more realistic than the three published Fe-W potentials in the literature. Based on the constructed Fe-W potential, molecular dynamic simulation has been used to reveal structural stability, thermodynamic properties, and mechanical properties of BCC Fe-W solid solutions within the entire composition range. It is found that the Fe-W interaction in BCC Fe-W solid solutions should be weak and attractive with small and negative heats of formation, which agree well with those from the thermodynamic Miedema model and could clarify the controversy regarding heats of formation of Fe-W solid solutions in the literature. In addition, the derived coefficient of thermal expansion, heat capacity, elastic constants, and elastic moduli of Fe-W solid solutions from the present Fe-W potential are in good agreement with the corresponding data from ab initio calculation or experiments in the literature.
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