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为了从原子尺度弄清楚因辐射损伤而出现的第二相铜沉淀物对位错运动状况的影响,在Osetsky模型和Malerba势能基础上,通过共轭梯度法进行能量最小化,对BCC铁中刃型位错与铜沉淀物的相互作用进行了模拟。再现作用过程的同时,重点探讨了铜沉淀物直径、间距等因素对相互作用的影响,并将模拟结果与连续体理论模型进行了对比分析。结果表明:铜沉淀物直径越大,相互作用越强,位错越难越过沉淀物。而铜沉淀物间距越大,位错越容易越过沉淀物,Malerba势能下的模拟结果相比Ackland势能下的模拟结果与连续体理论模型结果相符得更好。
In order to understand the effect of second-phase copper deposits on dislocation motion caused by radiation damage at the atomic scale, the energy minimization was performed by conjugate gradient method based on Osetsky model and Malerba potential. The interaction between dislocation and copper precipitate was simulated. At the same time, the influence of copper deposit diameter, spacing and other factors on the interaction is discussed, and the simulation results are compared with the theoretical model of continuum. The results show that the larger the diameter of the copper precipitate, the stronger the interaction and the more difficult it is for the dislocations to cross the precipitate. The larger the distance between the copper deposits, the more the dislocations cross the sediment. The simulation results under the Malerba potential energy are better than the simulation results under the Alecula potential energy and the continuum theory model results.