title: Effect of vacancy defects on generalized stacking fault energy of fcc metals.
abstract: 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.
authors.affiliation: Materials Science and Engineering Department, Missouri University of Science and Technology, Rolla, MO 65409, USA.
authors.forename: Ebrahim
authors.initials: E
authors.lastname: Asadi
authors.forename: Mohsen Asle
authors.initials: MA
authors.lastname: Zaeem
authors.forename: Amitava
authors.initials: A
authors.lastname: Moitra
authors.forename: Mark A
authors.initials: MA
authors.lastname: Tschopp
mesh_terms: D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D008670:Metals