Next Article in Journal
Heat Treatment of AZ91 Magnesium Alloy Coated with an Al2O3 Thin Film with Fluidized Bed Technology
Next Article in Special Issue
First-Principles Study on the Mechanical Properties and Electronic Structure of V Doped WCoB and W2CoB2 Ternary Borides
Previous Article in Journal
Electrochemical Detection for Uric Acid Based on β-Lactoglobulin-Functionalized Multiwall Carbon Nanotubes Synthesis with PtNPs Nanocomposite
Article Menu
Issue 2 (January-2) cover image

Export Article

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)
  |  
PDF [12342 KB, uploaded 10 January 2019]
  |  

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. 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
Figures

Graphical abstract

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Supplementary material

SciFeed

Share & Cite This Article

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.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Materials EISSN 1996-1944 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top