scholarly journals Grain boundary effects on plastic deformation and fracture mechanisms in Cu nanowires: Molecular dynamics simulations

2008 ◽  
Vol 77 (19) ◽  
Author(s):  
Ajing Cao ◽  
Yueguang Wei ◽  
En Ma
Keyword(s):  
Molecular Dynamics ◽  
Plastic Deformation ◽  
Grain Boundary ◽  
Molecular Dynamics Simulations ◽  
Boundary Effects ◽  
Fracture Mechanisms ◽  
Cu Nanowires ◽  
Deformation And Fracture ◽  
Grain Boundary Effects ◽  
Dynamics Simulations

scholarly journals The Role of Hydrogen on the Behavior of Intergranular Cracks in Bicrystalline α-Fe Nanowires

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 294
Author(s):  
Jiaqing Li ◽  
Cheng Lu ◽  
Long Wang ◽  
Linqing Pei ◽  
Ajit Godbole ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nanocrystalline Materials ◽  
Fracture Mechanisms ◽  
Bulk Materials ◽  
Cleavage Process ◽  
Deformation And Fracture ◽  
Dynamics Simulations ◽  
Crack Trapping ◽  
Cleavage Failure

Hydrogen embrittlement (HE) has been extensively studied in bulk materials. However, little is known about the role of H on the plastic deformation and fracture mechanisms of nanoscale materials such as nanowires. In this study, molecular dynamics simulations are employed to study the influence of H segregation on the behavior of intergranular cracks in bicrystalline α-Fe nanowires. The results demonstrate that segregated H atoms have weak embrittling effects on the predicted ductile cracks along the GBs, but favor the cleavage process of intergranular cracks in the theoretically brittle directions. Furthermore, it is revealed that cyclic loading can promote the H accumulation into the GB region ahead of the crack tip and overcome crack trapping, thus inducing a ductile-to-brittle transformation. This information will deepen our understanding on the experimentally-observed H-assisted brittle cleavage failure and have implications for designing new nanocrystalline materials with high resistance to HE.

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