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.
K. K. Choudhary et al., "Charge Optimized Many-Body Potential for Aluminum," Journal of Physics: Condensed Matter, vol. 27, no. 1, Institute of Physics Publishing, Nov 2014.
The definitive version is available at https://doi.org/10.1088/0953-8984/27/1/015003
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
International Standard Serial Number (ISSN)
Article - Journal
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01 Nov 2014