Deformation-triggered pattern transformation and thermal modulation in periodic nanoporous graphene

P Shi and Y Chen and TY Xie and HD Zhou and YM Tu and T Guo and J Feng, THIN-WALLED STRUCTURES, 215, 113448 (2025).

DOI: 10.1016/j.tws.2025.113448

Recent advances in nanostructured graphene have underscored its potential as programmable materials; however, the interplay between mechanical deformation and thermal transport in nanoporous graphene remains inadequately understood. In this study, we introduce a periodic nanoporous graphene structure with orthogonally oriented elliptical pores, and employs molecular dynamics simulations to investigate its tensile and thermal responses. Two unique mechanical behaviors are identified: i) reversible deformation-triggered pattern transformation from elliptical to near-circular pores, driven by the rotation of square domains, and ii) strain-dependent auxetic behavior, i.e., the Poisson's ratio transitions from negative to positive values due to the competing effect of geometric reconfiguration and ligament buckling. The nanoporous graphene can achieve an ultralow thermal conductivity (6 W/mK), representing a 93 % reduction relative to pristine graphene. Notably, this thermal conductivity can be further reduced via deformation-triggered pattern transformation. To enable predictable and controllable tailoring of performance, we introduce two dimensionless parameters: alpha, the ratio of the minor to major axis of the elliptical pores, and (1, the ratio of inter-pore ligament width to half the unit cell length. It is found that smaller alpha and (1 values enhance tensile compliance and auxeticity, while larger values prioritize mechanical strength. The thermal conductivity exhibits a non- monotonic dependence on alpha, and scales linearly with (1. These findings highlight the multifunctional potential of nanoporous graphene, and open new avenues for designing programmable materials for adaptive thermal management applications.

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