Effect of Vacancy Defects on Generalized Stacking Fault Energy of FCC Metals
Molecular dynamics (MD) and density functional theory (DFT) studies were performed to investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of fcc metals. MEAM and EAM potentials were used for MD simulations, and DFT calculations were performed to test the accuracy of different common parameter sets for MEAM and EAM potentials in predicting GSF with different fractions of vacancy defects. Vacancy defects were placed at the stacking fault plane or at nearby atomic layers. The effect of vacancy defects at the stacking fault plane and the plane directly underneath of it was dominant compared to the effect of vacancies at other adjacent planes. The effects of vacancy fraction, the distance between vacancies, and lateral relaxation of atoms on the GSF curves with vacancy defects were investigated. A very similar variation of normalized SFEs with respect to vacancy fractions were observed for Ni and Cu. MEAM potentials qualitatively captured the effect of vacancies on GSF.
E. Asadi et al., "Effect of Vacancy Defects on Generalized Stacking Fault Energy of FCC Metals," Journal of Physics: Condensed Matter, vol. 26, no. 11, IOP Publishing Ltd., Mar 2014.
The definitive version is available at https://doi.org/10.1088/0953-8984/26/11/115404
Materials Science and Engineering
Center for High Performance Computing Research
Keywords and Phrases
DFT; DFT calculation; EAM; Generalized stacking fault energies; Generalized stacking faults; MEAM; Vacancy Defects; Vacancy fraction; Density functional theory; Design for testability; Molecular dynamics; Stacking faults; Vacancies; metal; article; chemical model; chemistry; molecular dynamics; quantum theory; thermodynamics; Metals; Models; Chemical; Molecular Dynamics Simulation; Quantum Theory; Thermodynamics
International Standard Serial Number (ISSN)
Article - Journal
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01 Mar 2014