Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 27, Issue 1, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/27/1/015003
Keywords
charge-optimized many-body (COMB) potential; aluminum; stacking fault; polycrystal; phonon; fcc metals
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Funding
- US Army Research Office [W911NF-12-1-0153]
- Center for Atomic Level Catalyst Design, an Energy Frontier Research Center - US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001058]
- National Science Foundation [DMR-1005779.]
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An interatomic potential for Al is developed within the third generation of the charge optimized many-body (COMB3) formalism. The database used for the parameterization of the potential consists of experimental data and the results of first-principles and quantum chemical calculations. The potential exhibits reasonable agreement with cohesive energy, lattice parameters, elastic constants, bulk and shear modulus, surface energies, stacking fault energies, point defect formation energies, and the phase order of metallic Al from experiments and density functional theory. In addition, the predicted phonon dispersion is in good agreement with the experimental data and first-principles calculations. Importantly for the prediction of the mechanical behavior, the unstable stacking fault energetics along the < 12 (1) over bar > direction on the (1 1 1) plane are similar to those obtained from first-principles calculations. The polycrsytal when strained shows responses that are physical and the overall behavior is consistent with experimental observations.
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