High bond difference parameter-induced low thermal transmission in carbon allotropes with sp2 and sp3 hybridization
Literature Information
Shenghong Ju, Bin Wen, Yuwen Zhang, Roderick Melnik
Carbon allotropes play an important role in the thermal transmission field, while there are huge thermal differences in their thermal conductivities. In this work, thermal transmission in three novel carbon allotropes with sp2 and sp3 hybridization has been studied, including T6-carbon, T10 and 3D-C5 by using non-equilibrium molecular dynamic simulations and phonon kinetic theory. Graphene and diamond with standard sp2 and sp3 hybridization, respectively, are also examined for comparison. Our results indicate that the thermal conductivities of T6-carbon, T10 and 3D-C5 at room temperature are much lower than those of diamond and graphene. Phonon kinetic theory analysis shows that the lower thermal conductivity of T6-carbon, T10 and 3D-C5 is caused by the combined action of their reduced phonon group velocities and relaxation time. Moreover, the bond difference parameter has been proposed to describe the relationship between bond structures and thermal conductivity in carbon allotropes, which presents a new and convenient method for in-depth understanding the thermal conductivity of carbon allotropes.
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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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