Based on the RG² structure search and DFT calculations, we propose a novel orthorhombic metallic carbon phase, o-C₁₂ with high stability and hardness. Its stability is confirmed by phonon spectrum, molecular dynamics simulation and elastic constants. Its hardness is 48.4 GPa and its failure mode is mainly tensile. The energy band structure and DOS show that the proposed carbon phase has metallic characteristics, and the electron localization function shows that there is a conductive channel along the b direction. Its simulated X-ray diffraction matches well with some peaks in the experimental XRD spectrum of detonation soot. This novel metallic superhard carbon phase is expected to be applied to practical electronic and mechanical devices.

基于RG ²结构搜索和DFT计算，我们提出了一种具有高稳定性和硬度的新型正交金属碳相oC ₁₂。其稳定性通过声子谱、分子动力学模拟和弹性常数得到证实。其硬度为48.4 GPa，破坏模式主要是拉伸。能带结构和 DOS 表明所提出的碳相具有金属特性，电子局域化函数表明沿 b 方向存在导电通道。其模拟的 X 射线衍射与爆轰烟灰的实验 XRD 谱中的一些峰匹配良好。这种新型金属超硬碳相有望应用于实际的电子和机械设备。