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Computational modeling of radiation-induced segregation in concentrated binary alloys

机译:浓缩二元合金中辐射诱导偏析的计算建模

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A sharp-interface model to study radiation-induced segregation in binary alloy has been developed. This model is based on a set of reaction-diffusion equations for the point defect and atomic species concentrations, with a stochastic, spatially-resolved, discrete defect generation terms representing the cascade damage. An important feature of this model, which is significantly different from the way radiation-induced segregation has been studied in the past, is that the role of the boundaries as defect sinks has been ensured by defining defect-boundary interactions via a set of reaction boundary conditions. Defining defect-boundary interactions in this way makes it possible to capture the process of segregation as a consequence of boundary motion. The model is tested in 2D for Cu-Au solid solution with the material surface being free to move. The Gear method has been used to solve the reaction-diffusion equations. Enrichment of Cu and depletion of Au have been observed near to the boundaries.
机译:开发了一种锐利界面模型,用于研究二元合金中的辐射诱导的偏析。该模型基于用于点缺陷和原子物种浓度的一组反应扩散方程,具有表现出级联损坏的随机性空间分辨的离散缺陷产生术语。该模型的一个重要特征是过去研究了辐射诱导的偏析的方式显着不同,是通过通过一组反应边界定义缺陷 - 边界相互作用来确保边界的作用状况。以这种方式定义缺陷边界交互使得可以根据边界运动捕获分离过程。该模型在2D中在2D中测试Cu-Au固溶体,材料表面可自由移动。齿轮方法已用于解决反应扩散方程。在边界附近观察到富含Au的Cu和枯竭的富集。

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