Details
| Original language | English |
|---|---|
| Article number | 541 |
| Journal | Applied Physics A: Materials Science and Processing |
| Volume | 127 |
| Issue number | 7 |
| Publication status | Published - 20 Jun 2021 |
Abstract
In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nanoparticles 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.
Keywords
- Graphene, Impact, Molecular dynamics, MoS, Nanopore
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
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In: Applied Physics A: Materials Science and Processing, Vol. 127, No. 7, 541, 20.06.2021.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Nanopore creation in MoS2 and graphene monolayers by nanoparticles impact
T2 - a reactive molecular dynamics study
AU - Noori, Hamidreza
AU - Mortazavi, Bohayra
AU - Keshtkari, Leila
AU - Zhuang, Xiaoying
AU - Rabczuk, Timon
N1 - Funding Information: B.M. and X.Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany?s Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). Authors are greatly thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources.
PY - 2021/6/20
Y1 - 2021/6/20
N2 - In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nanoparticles 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.
AB - In this work, extensive reactive molecular dynamics simulations are conducted to analyze the nanopore creation by nanoparticles 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.
KW - Graphene
KW - Impact
KW - Molecular dynamics
KW - MoS
KW - Nanopore
UR - http://www.scopus.com/inward/record.url?scp=85108535087&partnerID=8YFLogxK
U2 - 10.1007/s00339-021-04693-5
DO - 10.1007/s00339-021-04693-5
M3 - Article
AN - SCOPUS:85108535087
VL - 127
JO - Applied Physics A: Materials Science and Processing
JF - Applied Physics A: Materials Science and Processing
SN - 0947-8396
IS - 7
M1 - 541
ER -