Atomistic insights into the mechanical anisotropy and fragility of monolayer fullerene networks using quantum mechanical calculations and machine-learning …
In this work, we comprehensively study the mechanical properties of the newly synthesized
monolayer quasi-hexagonal-phase fullerene (qHPF) membrane [Hou et al., 2022] under
uniaxial tension by using quantum mechanical density-functional-theory (DFT) calculations
and molecular dynamics (MD) simulations with a machine-learned neuroevolution potential
(NEP). The elastic properties and fracture behaviors of monolayer qHPF are found to be
strongly anisotropic due to the different properties between the inter-fullerene C–C single …
monolayer quasi-hexagonal-phase fullerene (qHPF) membrane [Hou et al., 2022] under
uniaxial tension by using quantum mechanical density-functional-theory (DFT) calculations
and molecular dynamics (MD) simulations with a machine-learned neuroevolution potential
(NEP). The elastic properties and fracture behaviors of monolayer qHPF are found to be
strongly anisotropic due to the different properties between the inter-fullerene C–C single …
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