论文标题
Noval Si-C化合物在行星内部TPA下具有高热导率的化合物
Noval Si-C Compounds with High Thermal Conductivity under TPa in Planetary Interior
论文作者
论文摘要
碳化硅具有出色的物理特性，例如高稳定性，导热率和机械强度。它已被广泛用于高功率设备，催化，材料处理和其他领域，在基本学科研究中具有重要意义。我们使用晶体结构搜索和第一原理计算来预测在3TPA内稳定的四个新的碳化硅结构。 PNMA（SIC）取代了2.6TPA以上的B1（SIC），而新的组件SI3C2成为2.5TPA后最稳定的。高压下的P4/MBM相SI3C2具有电极特性。碳化硅结构在研究压力范围内是金属，并且电子贡献了大多数导热性，这对于硅胶样地球行星的热演化具有重要意义。此外，我们提出了一种新的碳化硅行星模型，并在TPA下计算SI3C2的声速。因此，我们的研究加深了对硅 - 碳化物陆地行星的内部结构和热进化的理解，探索了复杂的硅 - 碳化物相空间，并丰富了硅 - 卡比德相图。
Silicon carbide has excellent physical properties, such as high stability, thermal conductivity, and mechanical strength. It has been widely used in high-power devices, catalysis, material processing, and other fields and is of great significance in basic discipline research. We used crystal structure search and first principles calculation to predict four new silicon carbide structures stabilized within 3TPa. Pnma (SiC) replaces B1 (SiC) above 2.6TPa, and the new component Si3C2 becomes the most stable after 2.5TPa. P4/mbm phase Si3C2 under high pressure has electrode characteristics. The silicon-carbide structure is metallic in the study pressure range, and the electrons contribute most of the thermal conductivity, which is of great significance for the thermal evolution of silicon-carbide-like terrestrial planets. In addition, we propose a new silicon carbide planetary model and calculate the sound velocity of Si3C2 under TPa. Therefore, our research has deepened the understanding of silicon-carbide terrestrial planets' internal structure and thermal evolution, explored the complex silicon-carbide phase space, and enriched the silicon-carbide phase diagram.
