Dynamical Properties of AlN Nanostructures and Heterogeneous Interfaces Predicted using COMB Potentials
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.
K. K. Choudhary et al., "Dynamical Properties of AlN Nanostructures and Heterogeneous Interfaces Predicted using COMB Potentials," Computational Materials Science, vol. 113, pp. 80-87, Elsevier, Feb 2016.
The definitive version is available at https://doi.org/10.1016/j.commatsci.2015.11.025
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)
Article - Journal
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