Han Meiqi, Ren Pei, Zhang Mu, Li Xiaodong, Jin Jianfeng, Sun Xudong
Key Laboratory for Anisotropy and Texture of Materials, School of Material Science and Engineering, Northeastern University, Shenyang, 110819, China.
Foshan Graduate School of Innovation, Northeastern University, Foshan, 528311, China.
Small. 2024 Dec;20(52):e2407157. doi: 10.1002/smll.202407157. Epub 2024 Oct 17.
Grain boundary (GB) glassy phase often results in poor ceramic performances. Here, a Multicomponent Grain Boundary Entropy (MGBE) descriptor extracted from high-throughput first-principle calculations is proposed to capture the nature of high-entropy GB phases in ceramics. In a SiN ceramic model system, MGBE is found to have a direct correlation with GB phase crystallinity, element segregation, and formation of pores. The predicted highest MGBE sintering additive combination (MgO-YO-ErO-YbO) leads to high-performance ceramics of homogenous microstructure and pure GB (YErYb)SiON phase without observable glassy film. Conversely, low MGBE additives result in a substantial amount of GB glassy phase, element segregation, and pore clusters. The MGBE descriptor can make a rapid screening of multicomponent sintering additives, offering a novel approach for rational designing of ceramics with targeted microstructure and performances.
晶界（GB）玻璃相常常导致陶瓷性能不佳。在此，我们提出了一种从高通量第一性原理计算中提取的多组分晶界熵（MGBE）描述符，以捕捉陶瓷中高熵GB相的本质。在一个SiN陶瓷模型体系中，发现MGBE与GB相结晶度、元素偏析和气孔形成直接相关。预测的具有最高MGBE的烧结添加剂组合（MgO-YO-ErO-YbO）可得到微观结构均匀且GB为纯（YErYb）SiON相且无明显玻璃膜的高性能陶瓷。相反，低MGBE添加剂会导致大量GB玻璃相、元素偏析和气孔簇。MGBE描述符能够快速筛选多组分烧结添加剂，为合理设计具有目标微观结构和性能的陶瓷提供了一种新方法。
