Dynamical Properties of AlN Nanostructures and Heterogeneous Interfaces Predicted using COMB Potentials

Abstract

A new empirical variable charge potential has been developed for AlN within the third-generation charge optimized many-body (COMB3) potential framework. The potential is able to reproduce the fundamental physical properties of AlN, including cohesive energy, elastic constants, defect formation energies, surface energies and phonon properties of AlN obtained from experiments and first-principles calculations. The thermodynamic properties of the Al(1 1 1)-AlN (101̄0) and Al2O3(0 0 0 1)-AlN (101̄0) interfaces and the tensile response of AlN nanowires and nanotubes are investigated in classical molecular dynamical (MD) simulations using this COMB3 potential. The results demonstrate that the potential is well suited to model heterogeneous materials in the Al-O-N system. Most importantly, the fully transferrable potential parameters can be seamlessly coupled with existing COMB3 parameters of other elements to enable MD simulations for an even wider range of heterogeneous materials systems.

Department(s)

Physics

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Aluminum; Calculations; Interfaces (Materials); Nanotubes; Nanowires; Surface Defects; Thermodynamic Properties; Yarn; Charge Potentials; COMB3; Defect Formation Energies; Dynamical Properties; First-Principles Calculation; Heterogeneous Interfaces; Heterogeneous Materials; Potential Parameters; Aluminum Nitride

International Standard Serial Number (ISSN)

0927-0256

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2016 Elsevier, All rights reserved.

Publication Date

01 Feb 2016

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