@Comment { \documentclass{article} \usepackage{url} \begin{document} This Model originally published in \cite{OpenKIM-MO:715003088863:000a} is archived in \cite{OpenKIM-MO:715003088863:000, OpenKIM-MD:120291908751:005, tadmor:elliott:2011, elliott:tadmor:2011}. \bibliographystyle{vancouver} \bibliography{kimcite-MO_715003088863_000.bib} \end{document} } @Misc{OpenKIM-MO:715003088863:000, author = {Laurent K. Béland and Artur Tamm and Sai Mu and German D. Samolyuk and Yuri N. Osetskiy and Alvo Aabloo and Mattias Klintenberg and A. Caro and Roger E. Stoller}, title = {{EAM} potential ({LAMMPS} cubic hermite tabulation) for the {F}e-{N}i-{C}r system developed by {B}eland et al. (2017) v000}, doi = {10.25950/3b5d96b4}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/3b5d96b4}}, keywords = {OpenKIM, Model, MO_715003088863_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:715003088863:000a, abstract = {The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed. The pairwise terms and the embedding terms of the potential are modified in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni50Fe50, Ni80Cr20 and Ni33Fe33Cr33. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.}, author = {B{\'e}land, Laurent Karim and Tamm, Artur and Mu, Sai and Samolyuk, German D. and Osetsky, Yuri N. and Aabloo, Alvo and Klintenberg, Mattias and Caro, Alfredo and Stoller, Roger E.}, doi = {https://doi.org/10.1016/j.cpc.2017.05.001}, issn = {0010-4655}, journal = {Computer Physics Communications}, keywords = {Force-field, Radiation damage, Alloys}, pages = {11-19}, title = {Accurate classical short-range forces for the study of collision cascades in {Fe–Ni–Cr}}, url = {https://www.sciencedirect.com/science/article/pii/S0010465517301315}, volume = {219}, year = {2017}, }