An interatomic potential for simulation of Zr-Nb system

DE Smirnova and SV Starikov, COMPUTATIONAL MATERIALS SCIENCE, 129, 259-272 (2017).

DOI: 10.1016/j.commatsci.2016.12.016

We report a new attempt to study properties of Zr-Nb structural alloys. For this purpose we constructed an angular-dependent many-body interatomic potential. The potential functions were fitted towards the ab initio data computed for a large set of reference Structures. The fitting procedure is described, and its accuracy is discussed. We show that the structure and properties of all Nb and Zr phases existing in the Zr-Nb binary system are reproduced with good accuracy. The interatOrnic potential is appropriate for study of the high-pressure hexagonal omega-phase of Zr. We also estimated characteristics of the point defects in alpha-Zr, beta-Zr and Nb; results are proven to Correlate with the existing experimental and theoretical data. In case of alpha-Zr the model reveals anisotropy of the vacancy diffusion, in agreement with previous calculations and experiments. The potential provides an opportunity for simulation of Zr-Nb alloys based on alpha-Zr and beta-Zr. This conclusion is illustrated by the results obtained for the alloys with different niobium concentrations: up to 7% in case of hcp alloys and up to 50% fOr bcc alloys. (C) 2016 Elsevier B.V. All rights reserved.

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