Interface damage and fracture mechanisms of a ceramic/polymer interface based on atomic-scale simulations
文献信息
Linhui Hu, Shuai Wang, Lihong Liang
The performance of ceramic/polymer composite materials is significantly affected by their internal interfaces. To reveal the intrinsic interface fracturing mechanism of ceramic/polymer interfaces, an interfacial model composed of SiO2 and polypropylene (PP) is investigated using the molecular dynamics method. The interface damage is quantified by the increase in the interface free volume and deformation of a single PP chain. As stretching speeds increase, the free volume and outflowing atoms of PP chains decrease with the same interfacial displacement, which results in the increase of the interface strength and fracture energy. At low stretching speeds, the interface damage mechanism is determined by a competition between attractions of the PP single chains from SiO2 and PP. In contrast, at higher stretching speeds, the interface fracture is more brittle and the interface strength and fracture energy are both higher owing to the smaller cavity ratio. The results of this study contribute to an in depth understanding of the fracture mechanism of ceramic/polymer interfaces in many systems.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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