Semi-Empirical Force-Field Model for the Ti1-xAlxN (0 ≤ x ≤ 1) System
G A Almyras1, D G Sangiovanni2,3, K Sarakinos4
1Nanoscale Engineering Division, Department of Physics, Chemistry, and Biology, Linköping University, SE 581 83 Linköping, Sweden. george.almyras@gmail.com.
Materials (Basel, Switzerland)
|January 13, 2019
Summary
A new modified embedded atom method (MEAM) force-field model was developed for Titanium-Aluminum-Nitride (TiAlN) alloys. This validated model enables large-scale molecular dynamics simulations for TiAlN materials.
Area of Science:
- Materials Science
- Computational Materials Science
- Solid State Physics
Background:
- Titanium-Aluminum-Nitride (TiAlN) alloys are crucial in various industrial applications.
- Accurate computational models are needed to predict TiAlN properties and behavior.
- Existing models may lack the accuracy or transferability for complex simulations.
Purpose of the Study:
- To develop and validate a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN alloy system.
- To ensure the model's predictive accuracy for fundamental material properties.
- To enable large-scale molecular dynamics (MD) simulations of TiAlN-based materials.
Main Methods:
- Developed a modified embedded atom method (MEAM) force-field model for Ti1-xAlxN.
- Utilized adaptive simulated annealing (ASA) to optimize MEAM parameters.
- Validated the model against experimental and theoretical data for various Ti-Al-N structures and phases.
Main Results:
- Optimized MEAM parameters for Ti1-xAlxN (0 ≤ x ≤ 1) based on 0 K equilibrium volumes, elastic constants, cohesive energies, and defect energies.
- Successfully validated the model against finite-temperature thermodynamic and kinetic properties of Ti-N, Al-N, and TiAlN alloys.
- Demonstrated the transferability and reliability of the developed MEAM model.
Conclusions:
- The developed MEAM force-field model accurately represents TiAlN alloys.
- The model's validation confirms its suitability for predicting material properties.
- This work facilitates advanced MD simulations for TiAlN phase evolution, interfacial phenomena, and mechanical responses.
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