An n-body potential for a Zr-Nb system based on the embedded-atom method

DY Lin and S Swang and DL Peng and M Li and XD Hui, JOURNAL OF PHYSICS- CONDENSED MATTER, 25, 105404 (2013).

DOI: 10.1088/0953-8984/25/10/105404

A novel n-body potential for an Zr-Nb system was developed in the framework of the embedded-atom method. All the parameters of the constructed potential have been systematically evaluated by fitting to the ground state properties obtained from experimental measurements and first-principles calculations for pure elements and some alloys. It is shown that most of the static thermodynamics properties for Zr and Nb can be well reproduced by using the present potential. Some calculation results based on the present model are even closer to the experimental data than those based on previous potential models. The ground state properties of hypothetical Zr-Nb alloys were also calculated and found to be in agreement with first-principles calculations. Furthermore, the formation energies of random solid solutions of Zr-Nb with lattices of body centered cubic (bcc) and hexagonal close packed (hcp) type were calculated by fitting the energy-volume relations to Rose's equation of state. These values were compared with those obtained by first- principles calculations based on special quasirandom structure models and the Miedema-ZSL-07 model (the improved Miedema model proposed by Zhang, Sheng and Liu in 2007). It is indicated that our n-body constructed potential for a Zr-Nb alloy provides an effective description for the interaction between the dissimilar ion interactions for hcp-bcc systems.

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