Abstract Two dimensional (2D) metal carbides are attractive owing to their unique structures and promising applications. Herein, we propose a one-step compressive route to grow 2D iron carbide, challenging the dominant exfoliation approach. First-principles simulation showed that artificial compression can drive directional migration of Fe, Cr, and C atoms, which asynchronously accumulated to form 2D hexagonal iron carbide with a stable interplanar distance of 0.39 nm, similar to the structure of 2D graphene. The microhardness of 2D hexagonal iron carbide was 652HV, which is 1.2 times that of original orthorhombic iron carbide (560HV). Deformation of (Fe,Cr)3C was facilitated by the metallic character of the Fe–C and Cr–C bonds. Collaborative deformation of Fe–C and Cr–C bonds played an important role in the orthorhombic to hexagonal evolution of iron carbide in white cast iron. This approach will stimulate some new ideas for the controllable growth of high-quality 2D materials.

中文翻译：

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二维碳化铁的一步压缩生长及其键演化分析

摘要 二维 (2D) 金属碳化物因其独特的结构和应用前景而备受关注。在此，我们提出了一种一步压缩路线来生长二维碳化铁，挑战主要的剥离方法。第一性原理模拟表明，人工压缩可以驱动 Fe、Cr 和 C 原子的定向迁移，这些原子异步积累形成二维六方碳化铁，稳定的面间距为 0.39 nm，类似于二维石墨烯的结构。二维六方碳化铁的显微硬度为652HV，是原始斜方碳化铁（560HV）的1.2倍。Fe-C 和 Cr-C 键的金属特性促进了 (Fe,Cr)3C 的变形。Fe-C 和 Cr-C 键的协同变形在白口铸铁中碳化铁的正交向六方演化中起重要作用。这种方法将激发一些关于高质量二维材料可控生长的新思路。