Molecular dynamic simulation of crack growth in Ti/TiN multilayer coatings

Gholizadeh, Parvin; Amini, Hassan; Davoodi, Jamal; Poursaeidi, Esmaeil

doi:10.1016/j.mtcomm.2021.103059

Cited by 9 publications

(10 citation statements)

References 33 publications

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“…Often critical strain-energy release rate (G c ) has been employed to understand the fracture behavior of materials [27][28][29][30]. A study by Rajan and Curtin [31] shows a good agreement between the observed crack propagation behavior in atomistic simulation and the one predicted by continuum analysis.…”

Section: Introductionmentioning

confidence: 99%

Crack mediated dislocation activities in Al/Ti nanolayered composites: an atomistic study

Maurya¹,

Chandra²,

Nie³

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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In this work, to understand crack propagation in Al/Ti nanolayered composites, a series of molecular dynamic simulations were performed with crack in different layers of the nanolay- ered composites and subjected to mode-I loading. Nanolayered composite with a crack in Al layer, and monolithic Al show ductile fracture behavior that occurs by nucleation of Shockley partial dislocation at the crack tip. On the other hand, the fracture behavior in nanolayered composites with a crack in Ti shows crack bowing which is similar to the brittle fracture, and subsequent crack trapping at the interface. However, monolithic Ti shows typical cleavage fracture followed by activation of basal and pyramidal ⟨c + a⟩ slip that blunts the crack leading to ductile fracture. When the crack is in the Ti layer, the other Ti layers in a nanolayered composite deform by prismatic and pyramidal ⟨c + a⟩ slip. However, the Ti layer deforms only via slip on prismatic planes when the crack is in the Al layer. Critical strain energy release rate Gc based continuum analysis predicts the fracture mode in monolithic Ti correctly, but it fails to predict the fracture mode in monolithic Al and nanolayered composites with crack in the Al layer. It is found that the Gc determined based on external loading is marginally higher when the crack is in the Al layer as compared against the case when the crack is in the Ti layer. The Gc value for the basal and pyramidal slip in Ti is higher than the Gc value for cleavage. This poses an interesting phenomenon since the Gc in monolithic Al is found to be much lower than that of monolithic Ti. The reason is attributed to the constrained plasticity in the presence of an Al/Ti interface.

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Section: Introductionmentioning

confidence: 99%

Crack mediated dislocation activities in Al/Ti nanolayered composites: an atomistic study

Maurya¹,

Chandra²,

Nie³

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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“…Multilayer structures seem to be the most versatile. [1][2][3][4][5][6][7][8] Multilayer nanostructured coatings have unique physical, mechanical and chemical properties, which allows them to be widely used. Medical applications such as wear-resistant protective coatings for bone implants or medical instruments require the greatest care.…”

Section: Introductionmentioning

confidence: 99%

“…Advanced, complex coating structures are increasingly used in a variety of industries where wear resistance under extreme and complex loads is important. Multilayer structures seem to be the most versatile 1–8 . Multilayer nanostructured coatings have unique physical, mechanical and chemical properties, which allows them to be widely used.…”

Section: Introductionmentioning

confidence: 99%

Wear mechanisms description in nanoscale by SEM/TEM of multilayer Zr/ZrN coatings in dependence on phases ratio

Major

Lackner

Kot

et al. 2022

Journal of Microscopy

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As a result of loading with an external force during the wear process, coating deforms uniformly. After a certain limit load is exceeded, coating deformation is localised through the formation of the so-called shear bands. It has been showed experimentally the process of shear bands formation. The microstructural characterisation before and after the mechanical tests was performed using scanning and transmission electron microscopy (SEM and TEM) on cross-sections of the samples. The analysis indicated that in the case of multilayer coatings where the ratio of the metallic to the ceramic phase is 1:1, the shear bands are formed at an angle of 45 • . With a greater proportion of the ceramic phase to metallic (ratio 1:2), the shear band changed the shear angle from ∼45 • to ∼90 • . Mechanical in situ tests were carried out in the chambers of SEM and TEM. The scratch tests in the SEM were done with the simultaneous observation of the phenomena occurring on the surface of the tested materials showed that at a scratch force of 0.04 N, the additional outer a-C:H layer was damaged, which was shown in the form of a fault in the force-displacement diagram, and in the form of splits visible in the SEM image. However, the application of this additional layer had a positive effect on the wear mechanism of the entire coating structure. The test also indicated that in the case of coatings with phases ratio 1:2 and 1:4 (metallic to ceramic), the characteristics of the brittle material were demonstrated, unlike the coating with a 1:1 phase ratio, where plastic properties predominated. However, for the 1:2 phase ratio coating, the chip was more ductile than for the chip formed when testing a 1:4 phase ratio coating. For in situ mechanical testing in the TEM, a straining holder was used. The test showed that the shear band angle for a 1:1 ratio coating has changed from 45 • to 90 • due to the different direction of force interaction.

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“…14 Gholizadeh et al investigated the crack growth in nanoscale multilayer Ti/TiN, in which the interatomic bonds were modelled by the second nearest-neighbor modified embedded-atom potential. 15 In contrast, fewer studies focused on MD simulations of heat treatment. For TC4 as a typical a + b type titanium alloy, the heat treatment process is critical in achieving desirable mechanical properties through certain solid solution and aging procedures.…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments

Ren

Sun³

et al. 2022

Phys. Chem. Chem. Phys.

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Molecular dynamic simulation of crack growth in Ti/TiN multilayer coatings

Cited by 9 publications

References 33 publications

Crack mediated dislocation activities in Al/Ti nanolayered composites: an atomistic study

Crack mediated dislocation activities in Al/Ti nanolayered composites: an atomistic study

Wear mechanisms description in nanoscale by SEM/TEM of multilayer Zr/ZrN coatings in dependence on phases ratio

Molecular dynamics simulations of TC4 titanium alloy with mechanical property calculations after various heat treatments

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