Charge optimized manybody potential for aluminum.
 Citation data:

Journal of physics. Condensed matter : an Institute of Physics journal, ISSN: 1361648X, Vol: 27, Issue: 1, Page: 015003
 Publication Year:
 2015
 Repository URL:
 http://scholarsmine.mst.edu/phys_facwork/433
 PMID:
 25407244
 DOI:
 10.1088/09538984/27/1/015003
 Author(s):
 Publisher(s):
 Tags:
 Materials Science; Physics and Astronomy; 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; FirstPrinciples Calculation; Interatomic Potential; ManyBody; ManyBody Potentials; Quantum Chemical Calculations; Stacking Fault Energies; Aluminum; ChargeOptimized ManyBody (COMB) Potential; 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; FirstPrinciples Calculation; Interatomic Potential; ManyBody; ManyBody Potentials; Quantum Chemical Calculations; Stacking Fault Energies; Aluminum; ChargeOptimized ManyBody (COMB) Potential; Numerical Analysis and Scientific Computing; Physics
article description
An interatomic potential for Al is developed within the third generation of the charge optimized manybody (COMB3) formalism. The database used for the parameterization of the potential consists of experimental data and the results of firstprinciples 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 firstprinciples calculations. Importantly for the prediction of the mechanical behavior, the unstable stacking fault energetics along the [Formula: see text] direction on the (1 1 1) plane are similar to those obtained from firstprinciples calculations. The polycrsytal when strained shows responses that are physical and the overall behavior is consistent with experimental observations.