Charge Optimized Many-Body (COMB) Potential for Al₂O₃ Materials, Interfaces, and Nanostructures


This work presents the development and applications of a new empirical, variable charge potential for Al2O3 systems within the charge optimized many-body (COMB) potential framework. The potential can describe the fundamental physical properties of Al2O3, including cohesive energy, elastic constants, defect formation energies, surface energies and phonon properties of α-Al2O3 comparable to that obtained from experiments and first-principles calculations. The potential is further employed in classical molecular dynamics (MD) simulations to validate and predict the properties of the Al (1 1 1)-Al2O3 (0 0 0 1) interface, tensile properties of Al nanowires, Al2O3 nanowires, Al2O3-covered Al nanowires, and defective Al2O3 nanowires. The results demonstrate that the potential is well-suited to model heterogeneous material systems involving Al and Al2O3. Most importantly, the parameters can be seamlessly coupled with COMB3 parameters for other materials to enable MD simulations of a wide range of heterogeneous material systems.



Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Calculations; Interfaces (Materials); Molecular Dynamics; Nanowires; Surface Defects; Charge Potentials; Classical Molecular Dynamics; Cohesive Energies; COMB Potential; Defect Formation Energies; Development and Applications; First-Principles Calculation; Heterogeneous Material Systems; Aluminum; Al2O3

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Document Type

Article - Journal

Document Version


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© 2015 Institute of Physics - IOP Publishing, All rights reserved.

Publication Date

01 Jul 2015