Analysis of MoS2 and WS2 nano-layers role on the radiation resistance of various Cu/MS2/Cu and Cu/MS2@Cu@MS2/Cu nanocomposites

Amini, Maryam; Azadegan, B.; Akbarzadeh, Hamed; Gharaei, R.

doi:10.1016/j.mtla.2021.101281

Cited by 7 publications

(8 citation statements)

References 41 publications

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“…MD simulations of the single collision cascade and cascade overlaps take into consideration many-body effects and give a similar behavior reproducing the damage recombination of experimental methods [23,25]. Therefore, simulations can provide insight into details of atomistic such as defects configuration, interstitials' incascade clustering, and dynamic evolution of defects up-to several nanoseconds.…”

Section: Cascade Overlaps Simulation In Three Different Ncsmentioning

confidence: 77%

“…The initial distance between PKA and its nearest layer is an important feature in studying the irradiation tolerance of NCs [23]. If the number of collision cascade-induced defects is less in the bulk c of NCs relative to that of pure Cu, this NC will able to resist during neutrons irradiation [1,23].…”

Section: Results and Discussionmentioning

confidence: 99%

“…It is well-known that neutron beams cause much structural damage due to linear energy transfer inside the material. Faced with the challenge of identifying high radiation tolerance materials for designing a fission reactor and infrastructures of spacecraft systems, designing materials with high strength from the perspective of interface engineering has gradually become one of the main consensuses among the materials community [21][22][23]. Point defects in the interiors of crystalline materials exposed to the extreme irradiation environments induced by high-energy collision cascades tend to aggregate and form a mass of defects, and consequently, form dislocation loops, interstitial clusters, voids, and stacking fault tetrahedra within materials.…”

Section: Introductionmentioning

confidence: 99%

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The role of various heterostructures on radiation tolerance of Cu-based nanocomposites

Amini,

Azadegan

2023

Phys. Scr.

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Using heterogeneous or multilayer structures of graphene and molybdenum disulphide (MoS2) has bright prospects for designing NCs with high radiation tolerance. This heterostructure can improve the radiation tolerance of Cu-based nanocomposites (NCs). In this study, effects of the morphology of interface materials on the radiation tolerance of NCs are investigated. Single cascade induced by 3, 6, and 9 keV primary knocked-on atom (PKA) and 6 keV PKA-induced cascade overlaps are studied in three different NCs using molecular dynamics (MD) simulations. Results show the performance of interface morphology to inhibit defects in bulk regions of NCs. A comparison between radiation tolerance and stability of the Cu-based NCs including MoS2/gr/MoS2 heterostructure (Sample 1), Cu/5gr/Cu (Sample 2), and Cu/MoS2@Cu@MoS2/Cu (Sample3) show that Cu-MoS2-gr configuration has the lower number of surviving defects after single cascade induced by different energies of PKA. This phenomenon highlights the bonds’ role of S-S, Mo-Mo, and Mo-S of the MoS2 and ultra-strength C-C bonds of graphene in controlling the frequent collision-triggered shock wave’s energy in layers of the Cu-MoS2-gr interface. We found that with increasing the number of cascade overlaps, the number of defects in the cascade bulk (bulkc) region of Sample 2 and Sample 3 NCs fluctuates. Results show that after about fifth overlapped cascades, the raising rate of the number of defects in the sub-cascade bulk (bulksc) region of the Sample 3 NC is higher than that of other NCs. These results prove that the damaged area which has been created by the first collision cascade, doesn’t change with increasing the number of overlapped cascades, but can affect controlling defects in bulks. Results imply that the composite resulting from Cu-MoS2-gr and Cu-gr exhibits an extraordinary ability to resist irradiation damage. These results highlight the role of interface morphology in inhibiting damages and suggest new models of NCs.

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Section: Cascade Overlaps Simulation In Three Different Ncsmentioning

confidence: 77%

Section: Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The role of various heterostructures on radiation tolerance of Cu-based nanocomposites

Amini,

Azadegan

2023

Phys. Scr.

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“…MD has been successfully applied to simulate radiation cascades in a variety of materials [139], from simple metals [142,143] and compounds [144][145][146] to complex nanostructures [147], 2D materials [148], and novel multicomponent alloys [149,150]. MD simulations can afford to access the processes taking place on a relatively long time scale up to ps or even ns which is enough to describe the damage cascade until the thermal spike of the collision has dissipated.…”

Section: Classical Molecular Dynamics and Beyond: The Collision Cascadementioning

confidence: 99%

Modeling Radiation Damage in Materials Relevant for Exploration and Settlement on the Moon

Koval¹,

Gu²,

Muñoz‐Santiburcio³

et al. 2022

Lunar Science - Habitat and Humans

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Understanding the effect of radiation on materials is fundamental for space exploration. Energetic charged particles impacting materials create electronic excitations, atomic displacements, and nuclear fragmentation. Monte Carlo particle transport simulations are the most common approach for modeling radiation damage in materials. However, radiation damage is a multiscale problem, both in time and in length, an aspect treated by the Monte Carlo simulations only to a limited extent. In this chapter, after introducing the Monte Carlo particle transport method, we present a multiscale approach to study different stages of radiation damage which allows for the synergy between the electronic and nuclear effects induced in materials. We focus on cumulative displacement effects induced by radiation below the regime of hadronic interactions. We then discuss selected studies of radiation damage in materials of importance and potential use for the exploration and settlement on the Moon, ranging from semiconductors to alloys and from polymers to the natural regolith. Additionally, we overview some of the novel materials with outstanding properties, such as low weight, increased radiation resistance, and self-healing capabilities with a potential to reduce mission costs and improve prospects for extended human exploration of extraterrestrial bodies.

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“…Thus, the high activation elements (such as Nb) are not preferable for nuclear fission/fusion reactor applications [25,26]. For low-activation TiVZrHfTa and TiVZrTa HEAs, the irradiation-induced hardening effects were suppressed compared to the conventional SS304 alloy and pure V. In recent years, computational simulations become an increasingly important tool to study radiation damage in various metals and alloys [4,23,[27][28][29][30][31][32][33][34]. In this work, molecular statics (MS) calculations and molecular dynamics (MD) simulations were performed to study the defect properties of TiVZrTa HEA.…”

Section: Introductionmentioning

confidence: 99%

Defect properties of a body-centered cubic equiatomic TiVZrTa high-entropy alloy from atomistic simulations

Li¹,

Qiang²

2023

J. Phys.: Condens. Matter

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TiVZrTa high-entropy alloys (HEAs) have been experimentally proven to exhibit excellent irradiation tolerance. In this work, defect energies and evolution were studied to reveal the underlying mechanisms of the excellent irradiation tolerance in TiVZrTa HEA via molecular statics calculations and molecular dynamics simulations. The atomic size mismatch of TiVZrTa is ∼6%, suggesting a larger lattice distortion compared to most face-centered cubic and body-centered cubic M/HEAs. Compared to pure Ta and V, smaller vacancy formation and migration energies with large energy spreads lead to higher equilibrium vacancy concentration and faster vacancy diffusion via low-energy migration paths. Vacancies in TiVZrTa have weaker abilities to form large vacancy clusters and prefer to form small clusters, indicating excellent resistance to radiation swelling. The formation energies of different types of dumbbells in TiVZrTa show significant differences and have large energy spreads. The binding abilities of interstitials in TiVZrTa are weaker compared to that in pure Ta and V. In TiVZrTa, fast vacancy diffusion and slow interstitial diffusion result in closer mobilities of vacancies and interstitials, significantly promoting point defect recombination. We further studied the effects of short-range ordered structures (SROs) on defect diffusion and evolution. SROs in TiVZrTa can effectively lead to higher fractions of defect recombination and fewer surviving defects. Our findings provide a comprehensive understanding of the underlying mechanisms of the high irradiation tolerance in body-centered cubic HEAs with large lattice distortion and suggest SROs are beneficial microstructures for enhancing irradiation tolerance.

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Analysis of MoS2 and WS2 nano-layers role on the radiation resistance of various Cu/MS2/Cu and Cu/MS2@Cu@MS2/Cu nanocomposites

Cited by 7 publications

References 41 publications

The role of various heterostructures on radiation tolerance of Cu-based nanocomposites

The role of various heterostructures on radiation tolerance of Cu-based nanocomposites

Modeling Radiation Damage in Materials Relevant for Exploration and Settlement on the Moon

Defect properties of a body-centered cubic equiatomic TiVZrTa high-entropy alloy from atomistic simulations

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