论文标题

温度,辐射通量和水槽强度对稀Fe基合金中的溶质重新分布的影响的多尺度建模

Multi-scale modeling of the effects of temperature, radiation flux and sink strength on point-defect and solute redistribution in dilute Fe-based alloys

论文作者

Huang, Liangzhao, Nastar, Maylise, Schuler, Thomas, Messina, Luca

论文摘要

在这项工作中,我们研究了由原子缺陷和点缺陷(PD)在微结构的结构缺陷之间进行的耦合而产生的辐射诱导的隔离(RI)。这种通量耦合取决于PDS和原子的迁移机制,包括在位移级联反应中发生的热扩散机制和强迫原子重新定位(FAR)。我们得出了PD的分析模型和溶质RIS概况,该模型考虑了PD的产生和相互重组,远距机制以及控制在结构缺陷下消除PD的微观结构的总数。从该模型中,我们以定量温度/辐射通量/接收器强度图的形式对稀释fe- $ b $($ b $ = p,mn,cr,si,ni和cu)二进制合金的扩散和RIS性质进行了参数研究。与以前的工作一样,我们区分了扩散和RIS特性的三个动力学结构域:重组域,水槽域和热域。我们的分析方法和数值应用都表明,PDS和溶质原子的扩散和RIS行为在一个动力学域与另一个动力学结构域有很大不同。此外,在高辐射通量,低温和较大的水槽强度下,FARS倾向于破坏溶质RIS轮廓,因此通过强迫溶质和宿主原子的混合,尤其是接近PD水槽的混合来减少RIS的总体RIS量。最后,我们提供了定量标准,以通过离子照射模仿反应内的RIS行为。

In this work, we investigate the radiation-induced segregation (RIS) resulting from the coupling between the atomic and point defect (PD) fluxes towards the structural defects of the microstructure. This flux coupling depends on the migration mechanisms of PDs and atoms, including thermal diffusion mechanisms and forced atomic relocations (FAR) occurring in displacement cascades. We derive an analytic model of the PD and solute RIS profiles accounting for PD production and mutual recombination, the FAR mechanism, and the overall sink strength of the microstructure controlling the elimination of PDs at structural defects. From this model, we present a parametric investigation of diffusion and RIS properties in dilute Fe-$B$ ($B$ = P, Mn, Cr, Si, Ni, and Cu) binary alloys, in the form of quantitative temperature/radiation flux/sink strength maps. As in previous works, we distinguish three kinetic domains for the diffusion and RIS properties: the recombination domain, the sink domain, and the thermal domain. Both our analytical approach and numerical applications demonstrate that the diffusion and RIS behaviors of PDs and solute atoms largely differ from one kinetic domain to another. Moreover, at high radiation flux, low temperature, and large sink strength, FARs tend to destroy the solute RIS profiles and therefore reduce the overall amount of RIS by forcing the mixing of solute and host atoms, especially close to PD sinks. Finally, we provide quantitative criteria to emulate in-reactor RIS behaviors by ion irradiation.

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