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.


Materials Science and Engineering

Research Center/Lab(s)

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)


Document Type

Article - Journal

Document Version


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© 2014 IOP Publishing Ltd., All rights reserved.

Publication Date

01 Mar 2014