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中国物理学会期刊

杂质P对α-Fe中刃型位错上扭折电子结构的影响

CSTR: 32037.14.aps.57.443

Effect of impurity P on electronic structure of kink in the edge dislocation of α-iron

CSTR: 32037.14.aps.57.443
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  • 利用离散变分方法和DMol方法,研究了P对bcc Fe中[100](010)刃型位错上扭折电子结构的影响,计算了杂质偏聚能、原子间相互作用能、电荷密度及态密度.计算结果表明:微量P引入体系后,电荷发生了重新分布,P原子得到电子,其周围Fe原子失去电子,由于P原子的3p轨道与近邻Fe原子的3d4s4p轨道之间杂化,使P原子与近邻Fe原子间有较强的相互作用,不利于扭折的迁移,使位错运动受阻,有利于材料强度的提高.同时,杂质P原子与基体原子间的成键主要是d,p轨道起作用,使得它们之间的成键有较强的方向性,有可能

     

    Using the first-principles self-consistent discrete variational method based on density functional theory, we have investigated the effect of impurity P on the electronic structure of the kink on the [100](010) edge dislocations in bcc iron. Furthermore,we have calculated the segregation energy, the interatomic energy, the local density of states and the charge density. Our results show that the P atom proeures electrons from its neighboring Fe atoms when trace P is introduced into interstitial sites in the kink. It is found that the interactions between impurity P atom and neighboring Fe atoms are strengthened due to the strong hybridizations between P-p with Fe-3d4s4p states. The migration of kink and dislocation motion are impeded by P, which may be beneficial to increase the strength of material. Meanwhile, the bonding between the impurity P and the host Fe atoms are mainly ascribed to contribution of p and d states, which leads to the bonding between them to have strong orientation. This is not beneficial to the toughness of materials.

     

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