Charge optimized many-body potential for aluminum.

Citation data:

Journal of physics. Condensed matter : an Institute of Physics journal, ISSN: 1361-648X, Vol: 27, Issue: 1, Page: 015003

Publication Year:
2015
Usage 7
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Citations 10
Citation Indexes 10
Repository URL:
http://scholarsmine.mst.edu/phys_facwork/433
PMID:
25407244
DOI:
10.1088/0953-8984/27/1/015003
Author(s):
Choudhary, Kamal Kumar; Liang, Tao; Chernatynskiy, Aleksandr V.; Lu, Zizhe; Goyal, Anuj; Phillpot, Simon R.; Sinnott, Susan
Publisher(s):
IOP Publishing; Institute of Physics Publishing
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; First-Principles Calculation; Interatomic Potential; Many-Body; Many-Body Potentials; Quantum Chemical Calculations; Stacking Fault Energies; Aluminum; Charge-Optimized Many-Body (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; First-Principles Calculation; Interatomic Potential; Many-Body; Many-Body Potentials; Quantum Chemical Calculations; Stacking Fault Energies; Aluminum; Charge-Optimized Many-Body (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 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 [Formula: see text] 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.