@Comment { \documentclass{article} \usepackage{url} \begin{document} This Model originally published in \cite{OpenKIM-MO:634187028437:000a} is archived in \cite{OpenKIM-MO:634187028437:000, OpenKIM-MD:120291908751:005, tadmor:elliott:2011, elliott:tadmor:2011}. \bibliographystyle{vancouver} \bibliography{kimcite-MO_634187028437_000.bib} \end{document} } @Misc{OpenKIM-MO:634187028437:000, author = {Mao Wen}, title = {{EAM} potential ({LAMMPS} cubic hermite tabulation) for the {F}e-{H} system developed by {W}en (2021) v000}, doi = {10.25950/dd97869d}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/dd97869d}}, keywords = {OpenKIM, Model, MO_634187028437_000}, publisher = {OpenKIM}, year = 2022, } @Misc{OpenKIM-MD:120291908751:005, author = {Stephen M. Foiles and Michael I. Baskes and Murray S. Daw and Steven J. Plimpton}, title = {{EAM} {M}odel {D}river for tabulated potentials with cubic {H}ermite spline interpolation as used in {LAMMPS} v005}, doi = {10.25950/68defa36}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/68defa36}}, keywords = {OpenKIM, Model Driver, MD_120291908751_005}, publisher = {OpenKIM}, year = 2018, } @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:634187028437:000a, abstract = {We present a new many-body interatomic potential for H in body-centered cubic (bcc) Fe. The potential is developed based on extensive energetics and atomic configurations of an H atom and H-H interactions in Fe from density functional theory calculations. In detail, the potential is parameterized by fitting not only to a single H atom in the perfect bcc Fe lattice and to the properties of H trap binding to a vacancy and surfaces as being done by previous studies, but also to multiple H trapping to a vacancy and H-H interaction in Fe lattice. With such a fitting strategy, the developed potential outperforms existing potentials in its ability not only describing the behaviors of a single H atom in Fe, but also capturing the features of H-H interaction reliably, which is of key importance in revealing H behaviors in local H accumulation around dislocation cores, grain boundaries and crack tips.}, author = {Wen, Mao}, doi = {https://doi.org/10.1016/j.commatsci.2021.110640}, issn = {0927-0256}, journal = {Computational Materials Science}, keywords = {Hydrogen, Iron, Hydrogen embrittlement, Interatomic potential, Embedded atom method}, pages = {110640}, title = {A new interatomic potential describing {Fe-H} and {H-H} interactions in bcc iron}, url = {https://www.sciencedirect.com/science/article/pii/S0927025621003670}, volume = {197}, year = {2021}, }