{"content-origin" "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys"
 "content-other-locations" "https://openkim.org/id/Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000"
 "contributor-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
 "description" "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 ≤ x ≤ 1) System\\n\\nG. A. Almyras, D. G. Sangiovanni, K. Sarakinos\\n\\nWe 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."
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              "2cda0b95-b626-4736-947e-f157b59a7653"]
 "doi" "10.25950/7f6ac722"
 "domain" "openkim.org"
 "executables" []
 "extended-id" "MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_001"
 "kim-api-version" "2.2"
 "maintainer-id" "f9afb302-b4eb-4b55-a4e3-676ba64bfb77"
 "model-driver" "MEAM_LAMMPS__MD_249792265679_001"
 "potential-type" "meam"
 "publication-year" "2021"
 "source-citations" [{"author" "Almyras, G. A. and Sangiovanni, D. G. and Sarakinos, K."
                      "doi" "10.3390/ma12020215"
                      "journal" "Materials"
                      "number" "2"
                      "pages" ""
                      "recordkey" "MO_958395190627_001a"
                      "recordprimary" "recordprimary"
                      "recordtype" "article"
                      "title" "Semi-Empirical Force-Field Model for the Ti1−xAlxN (0 ≤ x ≤ 1) System"
                      "volume" "12"
                      "year" "2019"}]
 "species" ["N" "Al" "Ti"]
 "title" "MEAM potential for the N-Al-Ti system developed by Almyras et al. v001"}