@Comment { \documentclass{article} \usepackage{url} \begin{document} This Simulator Model originally published in \cite{OpenKIM-SM:871795249052:000a} is archived in \cite{OpenKIM-SM:871795249052:000, tadmor:elliott:2011, elliott:tadmor:2011}. \bibliographystyle{vancouver} \bibliography{kimcite-SM_871795249052_000.bib} \end{document} } @Misc{OpenKIM-SM:871795249052:000, author = {Georgios Almyras and D.G. Sangiovanni and Kostas Sarakinos}, title = {{LAMMPS} {MEAM} potential for the {T}i-{A}l-{N} system developed by {A}lmyras et al. v000}, doi = {10.25950/fcde776e}, howpublished = {OpenKIM, \url{https://doi.org/10.25950/fcde776e}}, keywords = {OpenKIM, Simulator Model, SM_871795249052_000}, publisher = {OpenKIM}, year = 2019, } @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:871795249052:000a, abstract = {We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 <= x <= 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model's predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of ~40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.}, article-number = {215}, author = {Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K.}, doi = {10.3390/ma12020215}, issn = {1996-1944}, journal = {Materials}, number = {2}, title = {Semi-Empirical Force-Field Model for the Ti1−xAlxN (0 ≤ x ≤ 1) System}, url = {http://www.mdpi.com/1996-1944/12/2/215}, volume = {12}, year = {2019}, }