@Comment { \documentclass{article} \usepackage{url} \begin{document} This Simulator Model originally published in \cite{OpenKIM-SM:993852507257:000a} is archived in \cite{OpenKIM-SM:993852507257:000, tadmor:elliott:2011, elliott:tadmor:2011}. \bibliographystyle{vancouver} \bibliography{kimcite-SM_993852507257_000.bib} \end{document} } @Misc{OpenKIM-SM:993852507257:000, author = {Sergey Starikov and Daria Smirnova}, title = {{LAMMPS} {ADP} potential for the {Z}r-{N}b system developed by {S}tarikov and {S}mirnova (2021) v000}, doi = {10.25950/2ceadfd9}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/2ceadfd9}}, keywords = {OpenKIM, Simulator Model, SM_993852507257_000}, publisher = {OpenKIM}, year = 2022, } @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = {2011}, volume = {63}, number = {7}, pages = {17}, doi = {10.1007/s11837-011-0102-6}, } @Misc{elliott:tadmor:2011, author = {Ryan S. Elliott and Ellad B. Tadmor}, title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, howpublished = {\url{https://openkim.org/kim-api}}, publisher = {OpenKIM}, year = 2011, doi = {10.25950/ff8f563a}, } @Article{OpenKIM-SM:993852507257:000a, abstract = {We present a new classical interatomic potential for a study of the binary Zr-Nb system, taking into account a wide range of the components concentrations. The potential was developed by virtue of the force-matching method that is capable of ensuring a high accuracy at the description of the complex systems containing diverse crystal phases. At simulation of pure Zr, the potential correctly describes a relative stability of Zr phases ($\alpha$-Zr, $\beta$-Zr and $\omega$-Zr) and qualitatively reproduces the right arrangement of these phases in the phase diagram. It is remarkable that $\beta$-Zr phase is found to have a dynamically unstable structure at the low temperature, in agreement with the ab initio calculations. The potential can also play a role in considering the tasks related to the crystal defects in the Zr-Nb system. In support of this statement, we show the simulation results proving adequate representation of a number of key properties of the crystal defects in Zr-Nb system. In particular, the offered potential reproduces formation/solution energies of point defects with well accuracy. To illustrate wide application possibilities for the model, we made a prediction of atomic self-diffusion and impurity diffusion in Zr and Nb. Also, the potential ensures correct description of a screw dislocation in niobium, which is a crucial point for the investigation of plasticity.}, author = {Starikov, S. and Smirnova, D.}, doi = {https://doi.org/10.1016/j.commatsci.2021.110581}, issn = {0927-0256}, journal = {Computational Materials Science}, keywords = {Zr-Nb alloy, Phase transition, Interatomic potential, Crystal defects}, pages = {110581}, title = {Optimized interatomic potential for atomistic simulation of {Zr-Nb} alloy}, url = {https://www.sciencedirect.com/science/article/pii/S0927025621003086}, volume = {197}, year = {2021}, }