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.
K. K. Choudhary et al., "Charge Optimized Many-Body (COMB) Potential for Al₂O₃ Materials, Interfaces, and Nanostructures," Journal of Physics: Condensed Matter, vol. 27, no. 30, Institute of Physics Publishing, Jul 2015.
The definitive version is available at https://doi.org/10.1088/0953-8984/27/30/305004
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
International Standard Serial Number (ISSN)
Article - Journal
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01 Jul 2015