Molecular dynamics simulations of deformation in nanocrystalline Al–Pb alloys

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 10 nm and Pb content up to 3 at.%. Monte Carlo (MC) simulations done at 300 K indicated that all the Pb is segregated to the grain boundaries...

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Bibliographic Details
Published in:Materials science & engineering. A, Structural materials : properties, microstructure and processing Structural materials : properties, microstructure and processing, 2008-10, Vol.493 (1), p.53-57
Main Authors: Jang, S., Purohit, Y., Irving, D., Padgett, C., Brenner, D., Scattergood, R.O.
Format: Article
Language:English
Subjects:
Al–Pb alloys
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Grain boundary segregation
MD straining simulation
Mechanical and acoustical properties of condensed matter
Mechanical properties of nanoscale materials
Physics
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Summary: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 10 nm and Pb content up to 3 at.%. Monte Carlo (MC) simulations done at 300 K 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, and the plastic strain is accommodated by mechanisms other than dislocation slip. The increasing Pb content was accompanied by a reduction in the yield and peak stress values.
ISSN:0921-5093
1873-4936
DOI:10.1016/j.msea.2007.05.130