Molecular dynamics-based simulations to study crack tip interaction with symmetrical and asymmetrical tilt grain boundaries in Zr

Singh, Divya; Parashar, Avinash; Kedharnath, A.; Kapoor, R.; Sarkar, A.

doi:10.1016/j.jnucmat.2019.151739

Cited by 20 publications

(8 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is quite possible to explain such a symmetry-induced enhancement effect of bilaterally distributed multi-defects by the grain boundary strengthening effect, which is one of the main strengthening effects in the dislocation theory [ 31 ]. Moreover, some literature shows that the symmetric and asymmetric grain boundaries play a great role on the mechanical behavior of materials [ 32 ].…”

Section: Resultsmentioning

confidence: 99%

Synergy Effect and Symmetry-Induced Enhancement Effect of Surface Multi-Defects on Nanohardness by Quasi-Continuum Method

Zhang

Wang

2022

Materials

View full text Add to dashboard Cite

The quasicontinuum method has been applied to probe the thin film with surface multi-defects, which is commonly seen in nanoimprint technique and bulk micromachining. Three unilaterally distributed multi-defect models and six bilaterally distributed multi-defect models of Pt thin film have been carried out in nanoindentation. The results show that the nanohardness gradually decreases as the number of unilaterally distributed multi-defects increases, along with the increasingly low decline rate of the nanohardness. The synergy effect of the unilaterally distributed multi-defects has been highly evidenced by the critical load revision for dislocation emission of Pt thin film, and it is predicted into a universal form with the synergy coefficient among the existing multi-defects for FCC metals. Moreover, the nanohardness obviously increases when the bilaterally distributed multi-defects form into symmetrical couple, and it could be even greater than the one with defect-free surface, due to the symmetry-induced enhancement effect on nanohardness. The symmetry-induced enhancement coefficient has been brought out and has well explained the symmetry-induced enhancement effect of bilaterally distributed multi-defects on the nanohardness by a prediction formula. Furthermore, the characteristic length of symmetric relations has been brought out to calculate the symmetry-induced enhancement coefficient and it has been effectively predicted to equal to the sum of the adjacent distance between the surface defect and the indenter, the defect depth near the indenter, and the defect width for FCC metal.

show abstract

Section: Resultsmentioning

confidence: 99%

Synergy Effect and Symmetry-Induced Enhancement Effect of Surface Multi-Defects on Nanohardness by Quasi-Continuum Method

Zhang

Wang

2022

Materials

View full text Add to dashboard Cite

show abstract

“…Hsu et al 109 have used full atomistic simulations to study the pH‐dependent molecular structure of glycol chitosan. MD‐based simulations are extensively used to study the molecular‐level structure of hydrogels 110–113 and now it has become the most valuable and essential tool for exploring atomic‐level details of various materials 114–120 . Recently, Milster et al 121 have investigated the effect of crosslinking on solute adsorption of PNIPAM hydrogel using all‐atom explicit water MD.…”

Section: Challenges and Solutions Associated With Polymer‐based Hydro...mentioning

confidence: 99%

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Kumar

Parashar

2023

WIREs Comput Mol Sci

Self Cite

View full text Add to dashboard Cite

Hydrogel is a three-dimensional cross-linked hydrophilic network that can imbibe a large amount of water inside its structure (up to 99% of its dry weight). Due to their unique characteristics of biocompatibility and flexibility, it has found applications in diversified fields, including tissue engineering, drug delivery, biosensors, and agriculture. Even though hydrogels are widely used in the biomedical field, their lower mechanical strength still limits their application to its full potential. Hydrogels can be reinforced with organic, inorganic, and metal-based nanofillers to improve their mechanical strength. Due to improved computational power, computational-based techniques are emerging as a leading characterization technique for nanocomposites and hydrogels. In nanomaterials, atomistic description governs the mechanical strength and thermal behavior that realized atomistic level simulations as an appropriate approach to capture the deformation governing mechanism. Among atomistic simulations, the molecular dynamics (MD)-based approach is emerging as a prospective technique for simulating neat and nanocomposite-based hydrogels' mechanical and thermal behavior. The success and accuracy of MD simulation entirely depend on the force field. This review article will compile the force field employed by the research community to capture the atomistic interactions in different nanocomposite-based hydrogels. This article will comprehensively review the progress made in the atomistic approach to study neat and nanocomposite-based hydrogels' properties. The authors have enlightened the challenges and limitations associated with the atomistic modeling of hydrogels.

show abstract

“…It could be clearly observed that some crystal defects were generated from the crack tip in the CP stage, shown in Figure 3a-d at running time of 15 ps, which was the so-called dislocation emission phenomenon from the crack tip. [12,13] However, there was a new interface initiated from the established grain boundary at the opposite side of the propagated crack during the end of CP stage. In accordance with the transient calculation results, it could be found that some crystal defects were emitted from the grain boundaries during the CP stage corresponding to running time range of 15-30 ps, and the new interfaces were finally transformed from the newly formed crystal defects.…”

Section: Interaction Between Propagated Crack and Typical Grain Boundarymentioning

confidence: 99%

“…As regards interactions between various type of grain boundaries and crack-arresting performance, some studies associated with the cracking behavior under different loading conditions utilizing molecular dynamics (MD) simulation method, and the crack-arresting mechanism and corresponding fracture mechanism were quantitatively described or illuminated. [12][13][14][15][16][17][18][19][20][21] Singh et al [12] investigated the interplay of crack tips and grain boundaries with symmetric and asymmetric inclined model with…”

Section: Introductionmentioning

confidence: 99%

“…As regards interactions between various type of grain boundaries and crack‐arresting performance, some studies associated with the cracking behavior under different loading conditions utilizing molecular dynamics (MD) simulation method, and the crack‐arresting mechanism and corresponding fracture mechanism were quantitatively described or illuminated. [ 12–21 ] Singh et al [ 12 ] investigated the interplay of crack tips and grain boundaries with symmetric and asymmetric inclined model with respect to pure zirconium, and results indicated the interactions of crack tip, dislocations, and grain boundaries were the predominant factor determining the fracture behavior of the bicrystalline pure zirconium. Kedharnath et al [ 13 ] established models with different crystallographic orientation (OR) relations of symmetric inclined and inclined axis, and the propagation behavior of the crack perpendicular to the established grain boundary was further explored.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Atomic‐Scale Study on the Interaction Mechanism between Cracking and Typical Grain Boundaries in 15‐5 PH Stainless Steel

Jin

et al. 2023

steel research int.

View full text Add to dashboard Cite

In order to illuminate the hindering effects induced by grain boundaries on the propagation behavior of crack with respect to 15‐5 PH stainless steel, interactions between propagated crack and typical grain boundaries, including the parent austenite grain boundary (PAGB), coincidence site lattice Σ3 grain boundary (CSL Σ3), packet grain boundary (PGB), and block grain boundary (BGB) are investigated at the atomic scale. Results indicate that the higher stress in the crack initiation (CI) stage and crack and grain boundary interaction (CGB) stage is required to drive the propagating crack in terms of the PAGB model compared to the other models, and the longest interaction time between propagated crack and established grain boundary is needed for the crack from the crack propagation (CP) stage to the CGB stage in the case of the PGB model. The PAGB and PGB are determined to be the most effective in hindering crack propagation in 15‐5 PH stainless steel.

show abstract

Molecular dynamics-based simulations to study crack tip interaction with symmetrical and asymmetrical tilt grain boundaries in Zr

Cited by 20 publications

References 40 publications

Synergy Effect and Symmetry-Induced Enhancement Effect of Surface Multi-Defects on Nanohardness by Quasi-Continuum Method

Synergy Effect and Symmetry-Induced Enhancement Effect of Surface Multi-Defects on Nanohardness by Quasi-Continuum Method

Atomistic simulations of pristine and nanoparticle reinforced hydrogels: A review

Atomic‐Scale Study on the Interaction Mechanism between Cracking and Typical Grain Boundaries in 15‐5 PH Stainless Steel

Contact Info

Product

Resources

About