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Almyras, G. A.
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article
Semi-empirical force-field model for the Ti 1-x Al x N (0 ≤ x ≤ 1) system
Abstract
<p>We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti<sub>1-x</sub>Al<sub>x</sub>N (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 Ti<sub>1-x</sub>Al<sub>x</sub>N (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.</p>