Structural characterization of deformed crystals by analysis of common atomic neighborhood

Tsuzuki, Hélio; Branı́cio, Paulo S.; Rino, José Pedro

doi:10.1016/j.cpc.2007.05.018

Cited by 634 publications

(238 citation statements)

References 37 publications

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“…The third index, k, indicates the number of bonds between these common neighbors. The forth index, l, differentiates diagrams with same i, j, and k indexes and different bonding between the common neighbors [45]. There is a slight difference between Tsuzuki's CNA parameters and the CNA indexes proposed by Faken et al [44].…”

Section: Common Neighbor Analysis (Cna)mentioning

confidence: 99%

“…Combining of the CSP and CNA methods, the definition of the common neighborhood parameter (CNP) can be obtained [45]. The definition follows…”

Section: Common Neighborhood Parameter (Cnp)mentioning

confidence: 99%

“…By counting the number of polygonal facets having three, four, five and six vertices/edges, the computed Voronoi polyhedron for a particle is translated into a compact signature in this method. This yields a vector of four integers further identifying the structural type [45]. For instance, the corresponding signature of an fcc lattice is (0, 12, 0, 0) while that of a bcc lattice is (0, 6, 0, 8).…”

Section: Voronoi Analysis (Va)mentioning

confidence: 99%

“…In contrast, CSP method directly considers the spatial vectors which point from a given atom to its neighbors. The CNA methodology was described in detail by Faken, Tsuzuki and their coworkers [44,45]. CNA uses the local crystal structure which is represented by diagrams to find defects.…”

Section: Common Neighbor Analysis (Cna)mentioning

confidence: 99%

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How to identify dislocations in molecular dynamics simulations?

Wang

Yang

et al. 2014

Sci. China Phys. Mech. Astron.

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Dislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals. With the development of computational facilities and technologies, the observations of dislocations at atomic level through numerical simulations are permitted. Molecular dynamics (MD) simulation suggests itself as a powerful tool for understanding and visualizing the creation of dislocations as well as the evolution of crystal defects. However, the numerical results from the large-scale MD simulations are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures. Thus, it is a big challenge for the beginners in this community to choose a proper method to start their investigations. In this review, we summarized and discussed up to twelve existing structure characterization methods in MD simulations of deformed crystal solids. A comprehensive comparison was made between the advantages and disadvantages of these typical techniques. We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing. It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing.

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Section: Common Neighbor Analysis (Cna)mentioning

confidence: 99%

“…Combining of the CSP and CNA methods, the definition of the common neighborhood parameter (CNP) can be obtained [45]. The definition follows…”

Section: Common Neighborhood Parameter (Cnp)mentioning

confidence: 99%

Section: Voronoi Analysis (Va)mentioning

confidence: 99%

Section: Common Neighbor Analysis (Cna)mentioning

confidence: 99%

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How to identify dislocations in molecular dynamics simulations?

Wang

Yang

et al. 2014

Sci. China Phys. Mech. Astron.

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“…The dashed yellow line represents the cutting plane. The common neighbor analysis (CNA) technique is adopted [34][35][36], red for the perfect FCC atoms, green for the HCP atoms, and blue for the disorderly (or amorphous) atoms. Two adjacent green lines represent a stacking fault [37].…”

Section: Conventional High Cutting Speedmentioning

confidence: 99%

Chip formation dependence of machining velocities in nano-scale by molecular dynamics simulations

Tang

2014

Sci. China Technol. Sci.

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In this study, molecular dynamics simulations were carried out to study the effect of machining velocities on the mechanism of chip formation in nano-metric copper. A wide range of cutting velocities was performed from 10 to 2000 m/s, and the microstructure's evolution from a crystalline state to an amorphous state was studied. At the low machining velocity, dislocations were generated from the surface in front of the tool, and the immobile dislocation deduced by the cross slip of dislocation was observed. At the high machining velocity, no crystal dislocation nucleated, but instead disorder atoms were found near the tool. Temperature near the tool region increased with the increasing machining velocities, and the temperature had an important effect on the phase transition of the crystal structure.

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