硼对钢中小角度晶界的加强作用

Boron Induced Enhancement in an Iron Low Angle Grain Boundary

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 。

The cohesive properties of the Fe 5 3°low angle grain boundary(GB) with doped B atoms are investigated by the Recursion method. The model of dislocations is used to construct the atomic structure for the clean and B doped GB. The calculated results of DOS and BOI show that boron acts as a “bridge” and increase the cohesive strength of the Fe low angle GB. The calculated binding energy difference Δ E is -0 419eV which leads to a theoretical demonstration that the doped B is a cohesion enhancer for Fe low angle GBs.