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A modified embedded-atom method (MEAM) potential was developed and used for molecular dynamics (MD) straining simulations of Al–Pb alloys with a grain size of 10nm and Pb content up to 3at.%. Monte Carlo (MC) simulations done at 300K indicated that all the Pb is segregated to the grain boundaries in these alloys. As the Pb content increases, partial dislocation nucleation at grain boundaries is suppressed,...
Molecular dynamics straining simulations using a two-dimensional columnar model were run for pure Al with grain sizes from 5 to 30nm, and for 10nm grain size Al–Pb alloys containing 1, 2 and 3at.% Pb. Monte Carlo simulations showed that all the Pb atoms segregate to the grain boundaries. Pb segregation suppresses the nucleation of partial dislocations and twins during straining. At 3at.% Pb, no dislocations...
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