溶质钒原子与铁的[100](001)位错的相互作用

Interaction between Dissolved Vanadium Atom and (001) Dislocation in Iron

采用改进分析型EAM模型(MAEAM)研究了溶质钒与铁的[100](001)位错的相互作用。对铁的[100](001)位错及掺杂结构用分子动力学方法进行了弛豫。计算了钒在这些掺杂格点上的能量,以及溶质钒与铁的[100](001)位错缺陷系统的能量,发现在位错芯区域钒的格点能高,随着钒与位错芯之间距离的增加,其格点能降低;溶质钒替代拉伸区位错芯位置的铁原子时,钒与位错的相互作用能最强,缺陷系统的能量最低、结构最稳定。

The interaction of dissolved vanadium atom and [100]（001） dislocation in iron was studied by a modified analytic embedded atomic method （MAEAM）. The structure of [100]（001） dislocation in iron and doping vanadium atoms near the dislocation core were relaxed by molecular dynamics method （MD）. The site energy of vanadium atom and system energy of dislocation with doping vanadium atom were calculated. The results showed, that the site energy of vanadium atom is high at the dislocation core and it decreases with the distance between the vanadium atom and dislocation. The interaction energy is the highest when doping vanadium atom is at the core in the compression side and it decreases with the distance between vanadium atom and dislocation. The interaction energy is the lowest when doping vanadium atom is at the core in the extension side and it increases with the distance between the vanadium and dislocation. The structure is most stable when the iron atom at the core in the extension side is replaced by vanadium atom.