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 -