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Open AccessArticle

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

1
Nanoscale Engineering Division, Department of Physics, Chemistry, and Biology, Linköping University, SE 581 83 Linköping, Sweden
2
Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, D-44801 Bochum, Germany
3
Theoretical Physics Division, Department of Physics, Chemistry, and Biology, Linköping University, SE 581 83 Linköping, Sweden
*
Author to whom correspondence should be addressed.
Materials 2019, 12(2), 215; https://doi.org/10.3390/ma12020215
Received: 25 November 2018 / Revised: 13 December 2018 / Accepted: 17 December 2018 / Published: 10 January 2019
(This article belongs to the Special Issue Computational Design of Complex Structural Alloys)
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. View Full-Text
Keywords: titanium-aluminum nitride; Ti-Al-N; MD simulations, molecular dynamics; interatomic potential; MEAM; force-field model; spinodal decomposition; phase stability titanium-aluminum nitride; Ti-Al-N; MD simulations, molecular dynamics; interatomic potential; MEAM; force-field model; spinodal decomposition; phase stability
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MDPI and ACS Style

Almyras, G.A.; Sangiovanni, D.G.; Sarakinos, K. Semi-Empirical Force-Field Model for the Ti1−xAlxN  (0 ≤ x ≤ 1) System. Materials 2019, 12, 215.

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