Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 x 1) System

GA Almyras and DG Sangiovanni and K Sarakinos, MATERIALS, 12, 215 (2019).

DOI: 10.3390/ma12020215

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 approximate to 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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