Charge Optimized Many-Body Potential for Aluminum


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 121 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.



Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Calculations; Defect Density; Density Functional Theory; Lattice Constants; Lattice Theory; Phonons; Point Defects; Polycrystals; Quantum Chemistry; Stacking Faults; Surface Defects; Defect Formation Energies; FCC Metals; First-Principles Calculation; Interatomic Potential; Many-Body; Many-Body Potentials; Quantum Chemical Calculations; Stacking Fault Energies; Aluminum; Charge-Optimized Many-Body (COMB) Potential

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Document Type

Article - Journal

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Publication Date

01 Nov 2014