| Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels | |
Conter, Giorgio; Xiao KL(肖凯璐) ; Wu XQ(吴先前); Goddard III, William A.; Fortunelli, Alessandro
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| Corresponding Author | Goddard III, William A.() ; Fortunelli, Alessandro([email protected]) |
| Source Publication | NANOSCALE
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| 2023-11-28 | |
| Pages | 8 |
| ISSN | 2040-3364 |
| 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. The phenomenon of plastic flow at ultra-low yield stress in super-low density ductile carbon aerogels from experimental measurements to its theoretical understanding via atomistic structures and deformation mechanisms. |
| DOI | 10.1039/d3nr04067d |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001112658200001 |
| WOS Keyword | REACTIVE FORCE-FIELD ; REAXFF |
| WOS Research Area | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS Subject | Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied |
| Funding Project | Division of Chemical, Bioengineering, Environmental, and Transport Systems ; Italian Cineca Supercomputing Center[CA21101] ; COST Action ; COST (European Cooperation in Science and Technology)[CBET-1805022] ; COST (European Cooperation in Science and Technology)[CBET-2005250] ; COST (European Cooperation in Science and Technology)[CBET-2311117] ; NSF |
| Funding Organization | Division of Chemical, Bioengineering, Environmental, and Transport Systems ; Italian Cineca Supercomputing Center ; COST Action ; COST (European Cooperation in Science and Technology) ; NSF |
| Classification | 二类/Q1 |
| Ranking | 3 |
| Contributor | Goddard III, William A. ; Fortunelli, Alessandro |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/93561 |
| Collection | 流固耦合系统力学重点实验室 |
| Recommended Citation GB/T 7714 | Conter, Giorgio,Xiao KL,Wu XQ,et al. Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels[J]. NANOSCALE,2023:8.Rp_Au:Goddard III, William A., Fortunelli, Alessandro |
| APA | Conter, Giorgio,肖凯璐,吴先前,Goddard III, William A.,&Fortunelli, Alessandro.(2023).Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels.NANOSCALE,8. |
| MLA | Conter, Giorgio,et al."Atomistic mechanisms underlying plastic flow at ultralow yield stress in ductile carbon aerogels".NANOSCALE (2023):8. |
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| Jp2023A011.pdf（2080KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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