title: Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures.
abstract: 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.
authors.affiliation: Department of Materials Science and Engineering, University of Florida, Gainesville, FL, 32611, USA.
authors.forename: Kamal
authors.initials: K
authors.lastname: Choudhary
authors.forename: Tao
authors.initials: T
authors.lastname: Liang
authors.forename: Aleksandr
authors.initials: A
authors.lastname: Chernatynskiy
authors.forename: Simon R
authors.initials: SR
authors.lastname: Phillpot
authors.forename: Susan B
authors.initials: SB
authors.lastname: Sinnott