fig6

A deep neural network potential model for transition metal diborides

Figure 6. (A) The concentration profile of W (RW) and Ti (RTi) at the metallic site surrounding various grain boundaries, displaying prominent W segregation around these boundaries, which results in Ti depletion around these boundaries. The unit of the horizontal axis is Å; (B) A comparison of the ideal grain boundary strength between pure Ti1/3Zr1/3Hf1/3B2 (ME-TMB2) and Ti1/3Zr1/3Hf1/3B2 with W segregation. Ideal grain boundary strength values are listed in Supplementary Table 3.

Journal of Materials Informatics
ISSN 2770-372X (Online)
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