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Choudhary K, Liang T, Chernatynskiy A, et al. Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures. J Phys Condens Matter. 2015;27(30):305004doi: 10.1088/0953-8984/27/30/305004.
Choudhary, K., Liang, T., Chernatynskiy, A., Phillpot, S. R., & Sinnott, S. B. (2015). Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures. Journal of physics. Condensed matter : an Institute of Physics journal, 27(30), 305004. https://doi.org/10.1088/0953-8984/27/30/305004
Choudhary, Kamal, et al. "Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures." Journal of physics. Condensed matter : an Institute of Physics journal vol. 27,30 (2015): 305004. doi: https://doi.org/10.1088/0953-8984/27/30/305004
Choudhary K, Liang T, Chernatynskiy A, Phillpot SR, Sinnott SB. Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures. J Phys Condens Matter. 2015 Aug 05;27(30):305004. doi: 10.1088/0953-8984/27/30/305004. Epub 2015 Jul 07. PMID: 26151746.
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J Phys Condens Matter. 2015 Aug 05;27(30):305004. doi: 10.1088/0953-8984/27/30/305004. Epub 2015 Jul 07.

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

Journal of physics. Condensed matter : an Institute of Physics journal

Kamal Choudhary, Tao Liang, Aleksandr Chernatynskiy, Simon R Phillpot, Susan B Sinnott

Affiliations

  1. Department of Materials Science and Engineering, University of Florida, Gainesville, FL, 32611, USA.

PMID: 26151746 DOI: 10.1088/0953-8984/27/30/305004

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.

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