High-throughput virtual screening for high thermal conductivity polymer crystals using first-principles calculation

Polymer crystals with high thermal conductivity are efficient and cost-effective materials for a range of uses, including heat exchangers and additive manufacturing. In this work, a data-driven approach for finding the high thermal conductivity polymer crystals has been proposed. Moreover, first-principles phonon calculations were used to assess the lattice thermal conductivity (LTC), phonon lifetimes, and modal heat capacities of polymer crystals. A set of 1073 polymer crystal structures obtained from the polymer genome datasets was employed for a search of high thermal conductivity polymer crystals. Moreover, an optimized structural descriptor correlating bulk modulus curvature and LTC was used for high-throughput computational screening. In this context, we obtained Polymethylenimine (PMI), Poly (methylene oxide) (PMO), and Polyamide (PA) polymers with high thermal conductivities of 21.81, 94.95, and 65.27 W/m·K, respectively, at 300K. In addition, the lattice thermal conductivity of PMO exceeded 100 W/m·K in the temperature range of 100 to 270K. In conclusion, the integration of first-principles calculations with a data-driven approach offers a novel strategy to expedite the discovery of high thermal conductivity polymer crystals.