Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations

A Rajpu and P Ghosal and A Kumar and SK Paul, JOURNAL OF MOLECULAR MODELING, 25, 153 (2019).

DOI: 10.1007/s00894-019-4041-4

Monotonic and cyclic plastic deformation behavior of nanocrystalline gold was investigated at room temperature using molecular dynamics simulation. Yielding starts in nanocrystalline gold by initiation of 1/6 < 112 > Shockley partial dislocation from the grain boundary. A stacking fault is created between the grain boundary and moved Shockley partial dislocation. With the progression of further deformation, increase in dislocation density inside the grain, the formation of dislocation locks such as Stair-rod 1/6 < 110 > and Hirth 1/3 < 100 > dislocations, generation and removal of stacking fault tetrahedron are observed. Grain coarsening and a rise in the number of dislocation inside the grains were noted with an increasing number of cycles.

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