Atomistic analyses of HCP-FCC transformation and reorientation of Ti in Al-Ti multilayers

Maurya, Sumit Kumar; Nie, Jian Feng; Alankar, Alankar

doi:10.1016/j.commatsci.2021.110329

Cited by 11 publications

(3 citation statements)

References 60 publications

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“…Due to the high surface to volume ratio, the surface effects are dominantly visible in nanolayered metal composites. Therefore, the these materials show a significant deviation from the constituent bulk metals [1,2,43,58,59]. Nanoscale studies have been used to understand the behavior and associated mechanisms at atomic scale [27,30,31,40].…”

Section: Continuum Analysis Of Strain Energy Release Ratementioning

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: Continuum Analysis Of Strain Energy Release Ratementioning

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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“…The increase in fcc-Ti can be attributed either to the occurrence of stacking faults in Ti particles or to structural transformations. Indeed, the structural transformation hcp → fcc of Ti atoms has been observed in Ti-Al multilayers as a function of bilayer thickness and orientation at interfaces [45,46]. Nanometric Ti-Al multilayers can nevertheless be very stable in specific conditions: the interface between (002)-Ti plane and (111)-Al plane is very stable because of the slight misfit between the two structures [47].…”

Section: Study Of Deformationmentioning

confidence: 99%

Mechanical activation of metallic powders and reactivity of activated nanocomposites: a molecular dynamics approach

et al. 2021

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This work provides a description, at the atomic level, of a mechanical treatment on a mixture composed of two metallic powders. We used Molecular Dynamics to simulate the impact of grinding balls involving compaction and plastic deformation. Four binary mixtures were considered: Ni-Al, Ti-Al, Fe-Ni, and Fe-Cr, in order to assess the influence of the mechanical and structural properties of these pure elements on the characteristics of the activated mixture. The formation of nanometric mixing zones was tracked over deformation steps. The microstructure of the activated mixture was characterized using various indicators: local crystallographic configuration, radial distribution function, potential energy distribution, and mixing efficiency. The effects induced by the mechanical treatment were found to be specific for each binary system, and depended on both the mechanical and structural properties of the pure elements. Mechanical activation induces solid-state solubility, structural transformations, and defects. We also evaluated reactivity and transport properties at different temperatures in Ni-Al and Ti-Al nanocomposites fabricated by mechanical activation. We assessed the extent of their mixing zones, together with solubility, mobility, and the formation of intermetallics within these zones.

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“…In the past years, lots of studies have tried to discover the origin of strengthening in DP alloys, especially atomistic research [36,37,39,[51][52][53][54]. Extra interface and phase strengthening in nano-laminated CoCrNi MEA were quantified and emphasized by Ma et al [53].…”

Section: Introductionmentioning

confidence: 99%

Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study

Shuang¹,

Liang²,

Yu³

et al. 2022

Modelling Simul. Mater. Sci. Eng.

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Dual-phase high-entropy alloys (DP-HEAs) have been proved to be a kind of promising materials that exhibit a combination of excellent strength and ductility. Previous studies have emphasized the effect of interface and phase volume fraction on mechanical performance in DP-HEAs. However, the deformation mechanisms such as interplays between dislocations and the constituent phases have not been fully understood. Particularly, the research concerning plastic anisotropy in DP-HEAs is still lacking. Here, molecular dynamics simulations are performed to probe the effect of loading orientation on plasticity in the nano-laminated face-centered cubic (FCC)/hexagonal close-packed (HCP) CoNiCrFeMn DP-HEA. Results reveal that a switch from strengthening to softening and back to strengthening is closely related to the activation of different slip systems when tailoring the inclination angles of the nanolaminates with respect to the tensile direction from 0° to 90°. Slip transfer across phase boundaries, phase transformation and the nucleation of shear bands dominate the plasticity in the samples with low, medium and high inclination angles, respectively. Furthermore, the evolution of microstructures, such as dislocations, stacking faults, and FCC/HCP phase are analyzed to study the underlying deformation mechanisms. These results can help understand the plastic anisotropy of DP-HEAs and design alloys with excellent mechanical properties for engineering applications.

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Atomistic analyses of HCP-FCC transformation and reorientation of Ti in Al-Ti multilayers

Cited by 11 publications

References 60 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

Mechanical activation of metallic powders and reactivity of activated nanocomposites: a molecular dynamics approach

Effect of loading orientation on plasticity in nano-laminated CoNiCrFeMn dual-phase high-entropy alloy: a molecular dynamics study

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