Papers › Density dependence of thermal conductivity in nanoporous and amorphous carbon with...
Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics
Yanzhou Wang, Zheyong Fan, Ping Qian, Miguel A. Caro, Tapio Ala-Nissila
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Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic mechanisms is lacking. Here we study the structure-dependent thermal conductivity of disordered carbon by employing molecular dynamics (MD) simulations driven by a machine-learned interatomic potential based on the efficient neuroevolution potential approach. Using large-scale MD simulations, we generate realistic nanoporous carbon (NP-C) samples with density varying from $0.3$ to $1.5$ g cm⁻³ dominated by sp² motifs, and amorphous carbon (a-C) samples with density varying from $1.5$ to $3.5$ g cm⁻³ exhibiting mixed sp² and sp³ motifs. Structural properties including short- and medium-range order are characterized by atomic coordination, pair correlation function, angular distribution function and structure factor. Using the homogeneous nonequilibrium MD method and the associated quantum-statistical correction scheme, we predict a linear and a superlinear density dependence of thermal conductivity for NP-C and a-C, respectively, in good agreement with relevant experiments. The distinct density dependences are attributed to the different impacts of the sp² and sp³ motifs on the spectral heat capacity, vibrational mean free paths and group velocity. We additionally highlight the significant role of structural order in regulating the thermal conductivity of disordered carbon.
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