Title: Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels

Authors: Giorgio Conter, Kailu Xiao, Xianqian Wu, William A. Goddard, III and Alessandro Fortunelli

DOI: https://doi.org/10.1039/D3NR04067D

Date: 11/28/2023

Working Group: WG3

Grant Period: 2nd GP 2023-2024

Grant Period Goal (number): 3.1

Countries involved: Italy, USA

Number of female/young/ITC coauthors: 1/2/0

Abstract: We investigated carbon aerogel samples with super low densities of 0.013 g cm−3 (graphite is 2.5) and conducted compression experiments showing a very low yield stress of 5–8 kPa. To understand the atomistic mechanisms operating in these super low density aerogels, we present a computational study of the mechanical response of very low-density amorphous carbonaceous materials. We start from our previously derived atomistic models (based on the DynReaxMas method) with a density of 0.16 g cm−3 representing the core regions of carbon aerogels. We considered three different phases exhibiting either a fiber-like clump morphology interconnected with string-like units or a more reticulated framework. We subjected these phases to compression and shear deformations and analyzed the resulting plastic response via an inherent-structure protocol. Strikingly, we find that these materials possess shear plastic relaxation modes with extremely low values of yield stress, negligible with respect to the finite values predicted outside this “zero-stress” region. This is followed by a succession of two additional regimes with increasing yield stress values. Our analysis of the atomistic relaxation mechanisms finds that these modes have a collective and cooperative character, taking the form of nanoscopic shear bands within the clumps. These findings rationalize our experimental observations of very low-stress plastic deformation modes in carbon aerogels, providing the first steps for developing a predictive multi-scale modeling of the mechanical properties of aerogel materials.

 

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