@Comment { \documentclass{article} \usepackage{url} \begin{document} This Model originally published in \cite{OpenKIM-MO:608695023236:000a} is archived in \cite{OpenKIM-MO:608695023236:000, OpenKIM-MD:077075034781:005, tadmor:elliott:2011, elliott:tadmor:2011}. \bibliographystyle{vancouver} \bibliography{kimcite-MO_608695023236_000.bib} \end{document} } @Misc{OpenKIM-MO:608695023236:000, author = {Jesper Byggmästar and Morten Nagel and Karsten Albe and Krister O. E. Henriksson and Kai Nordlund}, title = {{T}ersoff-{ZBL} potential for {F}e{O} developed by {B}yggmastar et al. (2019) v000}, doi = {10.25950/dc7b5aa7}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/dc7b5aa7}}, keywords = {OpenKIM, Model, MO_608695023236_000}, publisher = {OpenKIM}, year = 2022, } @Misc{OpenKIM-MD:077075034781:005, author = {Tobias Brink and Aidan P. Thompson and David E. Farrell and Mingjian Wen and Jerry Tersoff and J. Nord and Karsten Albe and Paul Erhart and Kai Nordlund and James F. Ziegler and Jochen P. Biersack and U. Littmark}, title = {{M}odel driver for {T}ersoff-style potentials ported from {LAMMPS} v005}, doi = {10.25950/9a7dc96c}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/9a7dc96c}}, keywords = {OpenKIM, Model Driver, MD_077075034781_005}, publisher = {OpenKIM}, year = 2021, } @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-MO:608695023236:000a, abstract = {We present an analytical bond-order potential for the Fe–O system, capable of reproducing the basic properties of w\"{u}stite as well as the energetics of oxygen impurities in $\alpha$-iron. The potential predicts binding energies of various small oxygen-vacancy clusters in $\alpha$-iron in good agreement with density functional theory results, and is therefore suitable for simulations of oxygen-based defects in iron. We apply the potential in simulations of the stability and structure of Fe/FeO interfaces and FeO precipitates in iron, and observe that the shape of FeO precipitates can change due to formation of well-defined Fe/FeO interfaces. The interface with crystalline Fe also ensures that the precipitates never become fully amorphous, no matter how small they are.}, author = {Byggm{\"{a}}star, J and Nagel, M and Albe, K and Henriksson, K O E and Nordlund, K}, doi = {10.1088/1361-648x/ab0931}, journal = {Journal of Physics: Condensed Matter}, month = {mar}, number = {21}, pages = {215401}, publisher = {{IOP} Publishing}, title = {Analytical interatomic bond-order potential for simulations of oxygen defects in iron}, url = {https://doi.org/10.1088/1361-648x/ab0931}, volume = {31}, year = {2019}, }