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利用位错模型构造纯净的和B掺杂晶界的原子结构 ,并用Recursion方法研究了B/Fe 5 3°小角度晶界的结合性质·态密度 (DOS)和键级积分 (BOI)的计算结果表明 :B在钢中的小角度晶界区起‘桥梁’作用 ,增强晶界的结合强度·计算的每个原子的平均结合能差ΔE为-0 4 1 9eV ,这一结果从理论上进一步证实了B对钢中小角度晶界的加强作用
The atom structure of the pure and B-doped grain boundaries was constructed by using the dislocation model. The binding properties of B / Fe 5 3 ° low-angle grain boundaries were also studied by Recursion method. The calculation of DOS and BOI The results show that the small angle grain boundary region of B plays a role as a “bridge” in strengthening the bond strength of the grain boundaries. The calculated average binding energy difference ΔE per atom is -0 4 1 9eV. This result theoretically It is further confirmed that B strengthens the small-angle grain boundaries in steel