fig4

Figure 4. (A) The occupation probability of W at each metallic site, with noticeable W segregation around grain boundaries. W forms a monolayer at the grain boundary plane in the 010_21 grain boundary, while it forms an off-center bilayer pattern in the 210_11 grain boundary. Gray atoms are B, and colored atoms are metals; (B) The concentration profile of W (R_W) at the metallic site surrounding various grain boundaries, displaying prominent W segregation around these boundaries. The unit of horizontal axis is Å; (C) A comparison of the ideal grain boundary strength between pure ZrB₂ and ZrB₂ with W segregation. Ideal grain boundary strength values are listed in Supplementary Table 3.