{ "content-origin" "https://www.mdpi.com/journal/materials/special_issues/Computational_alloys" "contributor-id" "43591473-84ad-49a8-b714-1555f9e1b2c2" "description" "Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 \u2264 x \u2264 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 \u2264 x \u2264 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model\u2019s 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." "developer" [ "dbdd18ef-ca87-46f3-9f12-337d8e62de22" "43591473-84ad-49a8-b714-1555f9e1b2c2" "2cda0b95-b626-4736-947e-f157b59a7653" ] "doi" "10.25950/fcde776e" "domain" "openkim.org" "extended-id" "Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000" "kim-api-version" "2.1" "maintainer-id" "43591473-84ad-49a8-b714-1555f9e1b2c2" "potential-type" "meam" "publication-year" "2019" "run-compatibility" "portable-models" "simulator-name" "LAMMPS" "simulator-potential" "meam/c" "source-citations" [ { "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" "recordkey" "SM_871795249052_000a" "recordprimary" "recordprimary" "recordtype" "article" "title" "Semi-Empirical Force-Field Model for the Ti1\u2212xAlxN (0 \u2264 x \u2264 1) System" "url" "http://www.mdpi.com/1996-1944/12/2/215" "volume" "12" "year" "2019" } ] "species" [ "N" "Al" "Ti" ] "title" "LAMMPS MEAM potential for the Ti-Al-N system developed by Almyras et al. v000" }