Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations

Chen, Nanjun; Hu, Shenyang; Setyawan, Wahyu; Gwalani, Bharat; Sushko, Peter V.; Mathaudhu, Suveen N.

doi:10.1088/1361-651x/ac44a5

Title: Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations

Journal Article · Fri Jan 07 00:00:00 EST 2022 · Modelling and Simulation in Materials Science and Engineering

DOI:https://doi.org/10.1088/1361-651x/ac44a5· OSTI ID:2328570

^[1];

^[1]; Mathaudhu, Suveen N. ^[2]

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Colorado School of Mines, Golden, CO (United States)

Solid-phase processing (SPP) allows one to create complex microstructures, not achievable via thermal processing alone. The resulting structures exhibit a rich palette of defects, both thermal and non-thermal, including defect substructures, such as dislocation networks. It is essential to understand the mechanisms of deformation and defect structure formation to guide SPP towards achieving desired microstructures and material properties. In this study, large-scale molecular dynamics simulations are used to investigate the effects of inhomogeneous strain distribution, that mimics deformation conditions of tribological tests, on the evolution of defects under severe shear deformation in polycrystalline Al. Analysis of defect nucleation and reaction pathways reveals that strong geometric constraints suppress the nucleation and slide of low energy dislocation 1/2$$\langle110\rangle$${111} but promote the nucleation and slide of high energy dislocations, such as [$$1\bar1$$0] (001) and 1/2 [$$1\bar1$$$$\bar2$$]($$1\bar1$$1). Further, a rough contact surface, characteristic to tribological tests, imposes an inhomogeneous stress field leading to inhomogeneous defect substructures due to location-dependent activation of slip systems. The results suggest that high-energy dislocations can dominate the evolution of grain structures in highly constrained environments, which should be considered in modeling plastic deformation and grain refinement during SPP.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 2328570

Report Number(s):: PNNL-SA-160865

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Vol. 30, Issue 2; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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