First Principle Study on Interfacial Action Mechanism of Si in B4C-Si Composite Prepared by Melting and Infiltration
Author of the article:LIU Fei;WEN Zhipeng
Author's Workplace：Department of Mechanical Engineering, Zhonghuan Information College Tianjin University of Technology, Tianjin 300380, China;Pushi Intelligent Technology Co., Ltd., Yibin 644000, China
Key Words：first principle study B4C-Si composite melting and infiltration method interfaces
Abstract：
The interface of B4C-Si composite was studied by the first-principle method, and the mechanism of Si on the interface of B4C-Si composites was obtained by establishing different occupations of Si atoms on the (0001) surface of B4C crystal. The results show that the isolated Si atoms are more likely to fall above the center of the regular hexagon formed by icosahedron in B4C crystal at the melting percolation temperature than to replace the C atoms in the three-atom chain of “C-B-C” to form SiC. The position of Si atom on the (0001) surface of B4C crystal is the combined results of Si atom with surface C atom and surrounding B atom. Si atoms form an ionic bond with C atoms. This provides better lattice matching for the combination of Si atomic group and B4C crystal in the subsequent cooling process, and makes it easier for Si to combine at the interface.
