Atomic-Scale Mechanisms in Microwave-Enhanced Iron-Catalyzed Graphitization of Amorphous/Microcrystalline Carbon

Graphite-based materials hold significant applications in metallurgy, electronics, nuclear engineering, and new energy technologies, where catalytic graphitization offers a critical route for synthesizing high-purity artificial graphite. This study revealed the atomic-scale mechanisms of iron-catalyzed graphitization through experiment and molecular dynamics simulations: molten iron serves as a carbon transport medium via a dissolution-supersaturation-precipitation process, enabling continuous growth of micrometer-scale graphite through primary graphite crystallization. The microwave-assisted catalytic approach not only achieves a high graphitization degree of 95.12% at 1300 °C, compared to only 87.67% with conventional heating, but also significantly lowers the graphitization initiation temperature to 800 °C. The universality of this method is further demonstrated by its application to carbon fibers, yielding surface graphitization degrees exceeding 93%. This work provides a new technical approach and method for the efficient graphitization transformation of amorphous/microcrystalline carbon materials with broad implications for industrial applications.