Nanopore creation in MoS2 and graphene monolayers by nanoparticles impact: a reactive molecular dynamics study

  • In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nano-particles impact over single-layer molybdenum disulfide (MoS2) with 1T and 2H phases. We also compare the results with graphene monolayer. In our simulations, nanosheets are exposed to a spherical rigid carbon projectile with high initial velocities ranging from 2 to 23 km/s.In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nano-particles impact over single-layer molybdenum disulfide (MoS2) with 1T and 2H phases. We also compare the results with graphene monolayer. In our simulations, nanosheets are exposed to a spherical rigid carbon projectile with high initial velocities ranging from 2 to 23 km/s. Results for three different structures are compared to examine the most critical factors in the perforation and resistance force during the impact. To analyze the perforation and impact resistance, kinetic energy and displacement time history of the projectile as well as perforation resistance force of the projectile are investigated. Interestingly, although the elasticity module and tensile strength of the graphene are by almost five times higher than those of MoS2, the results demonstrate that 1T and 2H-MoS2 phases are more resistive to the impact loading and perforation than graphene. For the MoS2nanosheets, we realize that the 2H phase is more resistant to impact loading than the 1T counterpart. Our reactive molecular dynamics results highlight that in addition to the strength and toughness, atomic structure is another crucial factor that can contribute substantially to impact resistance of 2D materials. The obtained results can be useful to guide the experimental setups for the nanopore creation in MoS2or other 2D lattices.show moreshow less

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Metadaten
Document Type:Article
Author: Hamidreza Noori, Bohayra Mortazavi, Leila Keshtkari, Xiaoying Zhuang, Prof. Dr.-Ing. Timon RabczukORCiDGND
DOI (Cite-Link):https://doi.org/10.1007/s00339-021-04693-5Cite-Link
URN (Cite-Link):https://nbn-resolving.org/urn:nbn:de:gbv:wim2-20210804-44756Cite-Link
URL:https://link.springer.com/article/10.1007/s00339-021-04693-5
Parent Title (English):Applied Physics A
Publisher:Springer
Place of publication:Heidelberg
Language:English
Date of Publication (online):2021/08/02
Date of first Publication:2021/06/20
Release Date:2021/08/04
Publishing Institution:Bauhaus-Universität Weimar
Institutes and partner institutions:Fakultät Bauingenieurwesen / Institut für Strukturmechanik
Volume:2021
Issue:volume 127, article 541
Pagenumber:13
First Page:1
Last Page:13
Tag:Graphene; MoS2; Nanopore; molecular dynamics
GND Keyword:Nanomechanik; Molekülstruktur; Nanoporöser Stoff
Dewey Decimal Classification:600 Technik, Medizin, angewandte Wissenschaften / 620 Ingenieurwissenschaften
BKL-Classification:50 Technik allgemein / 50.94 Mikrosystemtechnik, Nanotechnologie
58 Chemische Technik, Umwelttechnik, verschiedene Techno- / 58.19 Verfahrenstechnik: Sonstiges
Licence (German):License Logo Creative Commons 4.0 - Namensnennung (CC BY 4.0)