位错及掺杂对球铁冲击韧性影响的电子机理

Electronic Mechanism of Dislocation and Doping for Impact Toughness of Ductile Cast Iron

在球墨铸铁金属基体中建立α-Fe[100](010)刃型位错原子模型,利用基于密度泛函理论的CASTEP方法计算C原子在位错芯区的埋置能、亲和能、电荷布居数等电子参数.结果表明:α-Fe[100](010)刃型位错芯区局域效应集中范围较小并具有C2v点群对称性.位错芯区的能量低谷吸引轻质杂质C原子偏聚,C原子的2p轨道与刃型位错尖端Fe原子的4s价轨道之间发生电荷转移,具有较强的相互作用,使位错运动受阻.Fe-C原子间布居数较大、原子间距离较小表明,Fe-C原子间有生成渗碳体化合物的倾向.Si原子掺杂渗碳体的结合能及各原子轨道分波态密度表明,Si原子能够促使渗碳体分解,析出碳硅化合物成为石墨球化的核心,从而改善球墨铸铁的冲击韧性.

Atom module of α-Fe [100]（ 010） edge dislocation is built in metallic matrix of ductile cast iron. Density functional theory CASTEP method is employed to calculate energy parameters of carbon doping edge dislocation system including atom embedded energy,affinity energy and Mulliken population. It shows that there exist C2 vsymmetry group in structure of α-Fe [100]（ 010） edge dislocation and localized effect of dislocation happens in limited range. Energy valley attracts light impurity carbon which forms atom clusters in dislocation corn. Interaction between C and Fe atoms is strengthened with charge transportation between C-4s and Fe-2p obtains which pins dislocation slipping. Mulliken population of Fe atom and C atom is high. Length is short. Iron carbide could be produced. Binding energy and PDOS of carbon doping cementite system show that silicon promotes cementite decomposing and nicalon becomes corn of graphite ball,which improve impact toughness of ductile cast iron.