@Comment { \documentclass{article} \usepackage{url} \begin{document} This Model originally published in \cite{OpenKIM-MO:461927113651:000a} is archived in \cite{OpenKIM-MO:461927113651:000, OpenKIM-MD:249792265679:001, tadmor:elliott:2011, elliott:tadmor:2011}. \bibliographystyle{vancouver} \bibliography{kimcite-MO_461927113651_000.bib} \end{document} } @Misc{OpenKIM-MO:461927113651:000, author = {Avik Mahata and Tanmoy Mukhopadhyay and Mohsen Asle Zaeem}, title = {{MEAM} {P}otential for the {A}l-{N}i system developed by {M}ahata, {M}ukhopadhyay and {A}sle {Z}aeem (2022) v000}, doi = {10.25950/da2ed6fb}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/da2ed6fb}}, keywords = {OpenKIM, Model, MO_461927113651_000}, publisher = {OpenKIM}, year = 2022, } @Misc{OpenKIM-MD:249792265679:001, author = {Yaser Afshar and Sebastian Hütter and Robert E. Rudd and Alexander Stukowski and William W. Tipton and Dallas R. Trinkle and Gregory J. Wagner and Pinchao Zhang and Eduardo Alonso and Michael I. Baskes and Vasily V Bulatov and Tomas Diaz de la Rubia and Jeongnim Kim and Joel D. Kress and Byeong-Joo Lee and Thomas Lenosky and J. S. Nelson and B. Sadigh and Arthur F. Voter and A. F. Wright}, title = {{M}odified embedded atom method ({MEAM}) {M}odel {D}river v001}, doi = {10.25950/773efb8e}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/773efb8e}}, keywords = {OpenKIM, Model Driver, MD_249792265679_001}, 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:461927113651:000a, abstract = {Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.}, author = {Mahata, Avik and Mukhopadhyay, Tanmoy and {Asle Zaeem}, Mohsen}, doi = {https://doi.org/10.1016/j.commatsci.2021.110902}, issn = {0927-0256}, journal = {Computational Materials Science}, keywords = {Interatomic potentials, Binary aluminum alloys, Melting, Molecular dynamics}, pages = {110902}, title = {Modified embedded-atom method interatomic potentials for {Al-Cu, Al-Fe and Al-Ni} binary alloys: From room temperature to melting point}, url = {https://www.sciencedirect.com/science/article/pii/S0927025621006108}, volume = {201}, year = {2022}, }