Formation of pentagonal atomic chains in BCC Fe nanowires

Sainath, G.; Choudhary, B.K.

doi:10.1088/2053-1591/aa50c1

Cited by 6 publications

(4 citation statements)

References 31 publications

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“…With the increase of strain, some grain boundaries are fractured and recombined, and some dislocations are generated from one side of the grain boundary, grow up and penetrate the whole grain, and then annihilate on the other side of the grain boundary. Sainath et al observed a similar phenomenon in their study [30]. In this process, a large number of slip bands are generated, and the proportion of HCP lattice structure is also significantly increased.…”

Section: Effect Of Strain Rate On Properties Of Nanopolycrystalline Cu-sn Alloysupporting

confidence: 56%

Molecular Dynamics Study on Mechanical Properties of Nanopolycrystalline Cu–Sn Alloy

et al. 2021

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Molecular dynamics simulation is one kinds of important methods to research the nanocrystalline materials which is difficult to be studied through experimental characterization. In order to study the effects of Sn content and strain rate on the mechanical properties of nanopolycrystalline Cu–Sn alloy, the tensile simulation of nanopolycrystalline Cu–Sn alloy was carried out by molecular dynamics in the present study. The results demonstrate that the addition of Sn reduces the ductility of Cu–Sn alloy. However, the elastic modulus and tensile strength of Cu–Sn alloy are improved with increasing the Sn content initially, but they will be reduced when the Sn content exceeds 4% and 8%, respectively. Then, strain rate ranges from 1 × 109 s−1 to 5 × 109 s−1 were applied to the Cu–7Sn alloy, the results show that the strain rate influence elastic modulus of nanopolycrystalline Cu–7Sn alloy weakly, but the tensile strength and ductility enhance obviously with increasing the strain rate. Finally, the microstructure evolution of nanopolycrystalline Cu–Sn alloy during the whole tensile process was studied. It is found that the dislocation density in the Cu–Sn alloy reduces with increasing the Sn content. However, high strain rate leads to stacking faults more easily to generate and high dislocation density in the Cu–7Sn alloy.

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Section: Effect Of Strain Rate On Properties Of Nanopolycrystalline Cu-sn Alloysupporting

confidence: 56%

Molecular Dynamics Study on Mechanical Properties of Nanopolycrystalline Cu–Sn Alloy

et al. 2021

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“…The atomic chain consists of a central atom sandwiched between the two pentagonal rings, where each pentagonal ring consists of 5 atoms. Formation of pentagonal atomic chains has been reported in <100> BCC Fe and Fe-Cr nanowires at high temperatures for ultra thin cross-section width less than 2.83 nm 13,42 . The transformation of perfect BCC lattice into the pentagonal structure has been described in terms of energy minimization 42,43 .…”

Section: B Deformation and Failure Behaviormentioning

confidence: 99%

Atomistic simulations on ductile-brittle transition in ⟨111⟩ BCC Fe nanowires

Sainath

Choudhary

2017

Journal of Applied Physics

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Molecular dynamics simulations have been performed to understand the influence of temperature on the tensile deformation and fracture behavior of <111> BCC Fe nanowires. The simulations have been carried out at different temperatures in the range 10-1000 K employing a constant strain rate of 1× 10 8 s −1 . The results indicate that at low temperatures (10-375 K), the nanowires yield through the nucleation of a sharp crack and fails in brittle manner. On the other hand, nucleation of multiple 1/2<111> dislocations at yielding followed by significant plastic deformation leading to ductile failure has been observed at high temperatures in the range 450-1000 K. At the intermediate temperature of 400 K, the nanowire yields through nucleation of crack associated with many mobile 1/2<111> and immobile <100> dislocations at the crack tip and fails in ductile manner. The ductile-brittle transition observed in <111> BCC Fe nanowires is appropriately reflected in the stress-strain behavior and plastic strain at failure. The ductile-brittle transition increases with increasing nanowire size. The change in fracture behavior has been discussed in terms of the relative variations in yield and fracture stresses and change in slip behavior with respect to temperature. Further, the dislocation multiplication mechanism assisted by the kink nucleation from the nanowire surface observed at high temperatures has been presented.

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“…76 Studies are also present for 1D pentagonal materials referred to as penta-twinned nanowires; however, only elemental and non-ionic pentagonal NWs have been experimentally realized [77][78][79] or theoretically proposed. [80][81][82][83] In this article, we study the structural, electronic and topological properties of the SnTe pentagonal NWs with [110] orientation. Compared to the literature, 13 our system differs in its [110] orientation, periodicity along the z-direction and in hosting a core chain (CC) that produces peculiar properties.…”

Section: And Cubicmentioning

confidence: 99%