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

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

Research output: Contribution to journalArticle

11 Citations (Scopus)

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.

Original languageEnglish (US)
Article number305004
JournalJournal of Physics Condensed Matter
Volume27
Issue number30
DOIs
StatePublished - Aug 5 2015

Fingerprint

Nanowires
Nanostructures
nanowires
Molecular dynamics
molecular dynamics
Computer simulation
Elastic constants
Tensile properties
Interfacial energy
tensile properties
energy of formation
Physical properties
surface energy
elastic properties
simulation
Defects
physical properties
defects
Experiments
energy

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Choudhary, Kamal ; Liang, Tao ; Chernatynskiy, Aleksandr ; Phillpot, Simon R. ; Sinnott, Susan B. / Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures. In: Journal of Physics Condensed Matter. 2015 ; Vol. 27, No. 30.
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Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures. / Choudhary, Kamal; Liang, Tao; Chernatynskiy, Aleksandr; Phillpot, Simon R.; Sinnott, Susan B.

In: Journal of Physics Condensed Matter, Vol. 27, No. 30, 305004, 05.08.2015.

Research output: Contribution to journalArticle

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AU - Liang, Tao

AU - Chernatynskiy, Aleksandr

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AU - Sinnott, Susan B.

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