Nanoindentation and nanoscratching of iron: Atomistic simulation of dislocation generation and reactions

Gao, Yu; Ruestes, Carlos J.; Urbassek, Herbert M.

doi:10.1016/j.commatsci.2014.04.027

Cited by 120 publications

(65 citation statements)

References 59 publications

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“…Similarly, the calculated friction coefficient increased by about 80% when the scratch depth increased from 5 to 35 Å . Similar trends of F f , F n and l with scratch depth have been observed for MD studies of iron single crystal [19,21]. The increase in the friction coefficient can be attributed to the increase in the dislocation density with increasing scratch depth as illustrated in Fig.…”

Section: Variation Of Nanoscratching Parameters With Scratch Depthsupporting

confidence: 66%

“…The generation of vacancies and interstitials has been observed during scratching of single-crystal bcc iron (see Ref. [21]). The latter process has been explained by Marian et al [39].…”

Section: Plastic Deformation During the Scratching Stagementioning

confidence: 99%

“…Recently, Gao et al [21,22] have systematically studied the nanoscratching of single crystal by carrying out a series of MD simulations using the Mendelev potential and spherical tip. It has been shown that the wear of iron single crystal is significantly influenced by the orientation of the machined surface and the deformation mechanism of the samples during scratching was dominated by dislocation slip and nc-iron [23] In the present work, we investigated the grain size dependence of nanoscratching characteristics with particular focus on the deformation mechanisms coupled to the grain size.…”

Section: Introductionmentioning

confidence: 99%

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Atomistic Insights on the Wear/Friction Behavior of Nanocrystalline Ferrite During Nanoscratching as Revealed by Molecular Dynamics

et al. 2017

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Using embedded atom method potential, extensive large-scale molecular dynamics (MD) simulations of nanoindentation/nanoscratching of nanocrystalline (nc) iron have been carried out to explore grain size dependence of wear response. MD results show no clear dependence of the frictional and normal forces on the grain size, and the single-crystal (sc) iron has higher frictional and normal force compared to nc-samples. For all samples, the dislocation-mediated mechanism is the primary cause of plastic deformation in both nanoindentation/nanoscratch. However, secondary cooperative mechanisms are varied significantly according to grain size. Pileup formation was observed in the front of and sideways of the tool, and they exhibit strong dependence on grain orientation rather than grain size. Tip size has significant impact on nanoscratch characteristics; both frictional and normal forces monotonically increase as tip radii increase, while the friction coefficient value drops by about 38%. Additionally, the increase in scratch depth leads to an increase in frictional and normal forces as well as friction coefficient. To elucidate the relevance of indentation/scratch results with mechanical properties, uniaxial tensile test was performed for nc-samples, and the result indicates the existence of both the regular and inverse Hall-Petch relations at critical grain size of 110.9 Å . The present results suggest that indentation/scratch hardness has no apparent correlation with the mechanical properties of the substrate, whereas the plastic deformation has.

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Section: Variation Of Nanoscratching Parameters With Scratch Depthsupporting

confidence: 66%

“…The generation of vacancies and interstitials has been observed during scratching of single-crystal bcc iron (see Ref. [21]). The latter process has been explained by Marian et al [39].…”

Section: Plastic Deformation During the Scratching Stagementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Atomistic Insights on the Wear/Friction Behavior of Nanocrystalline Ferrite During Nanoscratching as Revealed by Molecular Dynamics

et al. 2017

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“…Further details of these dislocations are provided in table IV. This data was used to estimate the dislocation density (m 2 ) in all the three simulation cases [37][38] …”

Section: Analysis Of Dislocations and Crystal Defects In The Ta Substmentioning

confidence: 99%

Twinning anisotropy of tantalum during nanoindentation

Goel

Beake

Chan

et al. 2015

Materials Science and Engineering: A

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“…As result of this screening, the title compound showed a promising theoretical structure-activity relationship to kinase proteins sites: 'Frequency Target Class' for kinases amounts to 33% [see the 'SwissTargetPrediction report (5-fluoroisatin-3-oxime)' in the Supporting information]. The protein kinases regulate several critical cellular processes (Wang & Cole, 2014) and the vascular endothelial growth factor receptor-2 kinase inhibition is becoming an attractive subject for anticancer drug research (Gao et al, 2015). The crystal structure of the vascular endothelial growth factor receptor-2 (VEGFR-2), PDB ID: 3WZD, was downloaded from Protein Data Bank (Okamoto et al, 2015).…”

Section: Molecular Docking Evaluationmentioning

confidence: 99%

Crystal structure, Hirshfeld analysis and molecular docking with the vascular endothelial growth factor receptor-2 of (3Z)-5-fluoro-3-(hydroxyimino)indolin-2-one

et al. 2017

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Edited by C. Rizzoli, Universita degli Studi di Parma, Italy Keywords: crystal structure; Hirshfeld surface analysis; isatin derivative-VEGFR-2 in silico evaluation. CCDC reference: 1554287Supporting information: this article has supporting information at journals.iucr.org/eCrystal structure, Hirshfeld analysis and molecular docking with the vascular endothelial growth factor receptor-2 of (3Z)-5-fluoro-3-(hydroxyimino)-indolin-2-one

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Nanoindentation and nanoscratching of iron: Atomistic simulation of dislocation generation and reactions

Cited by 120 publications

References 59 publications

Atomistic Insights on the Wear/Friction Behavior of Nanocrystalline Ferrite During Nanoscratching as Revealed by Molecular Dynamics

Atomistic Insights on the Wear/Friction Behavior of Nanocrystalline Ferrite During Nanoscratching as Revealed by Molecular Dynamics

Twinning anisotropy of tantalum during nanoindentation

Crystal structure, Hirshfeld analysis and molecular docking with the vascular endothelial growth factor receptor-2 of (3Z)-5-fluoro-3-(hydroxyimino)indolin-2-one

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