Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures. (7th July 2015)

• Record Type: Journal Article
• Authors: Choudhary, Kamal; Liang, Tao; Chernatynskiy, Aleksandr; Phillpot, Simon R; Sinnott, Susan B
• Is Part Of: Journal of physics. Volume 27:Number 30(2015)
• Publication Date: 2015-07-07
• Subjects: Al2O3 -- COMB potential -- interfaces -- nanowires; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/30/305004
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: This work presents the development and applications of a new empirical, variable charge potential for Al2 O3 systems within the charge optimized many-body (COMB) potential framework. The potential can describe the fundamental physical properties of Al2 O3, including cohesive energy, elastic constants, defect formation energies, surface energies and phonon properties of α -Al2 O3 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)–Al2 O3 (0 0 0 1) interface, tensile properties of Al nanowires, Al2 O3 nanowires, Al2 O3 -covered Al nanowires, and defective Al2 O3 nanowires. The results demonstrate that the potential is well-suited to model heterogeneous material systems involving Al and Al2 O3 . 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.