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Local chemical ordering and its impact on radiation damage behavior of multi-principal element alloys
Journal of Materials Science & Technology ( IF 10.9 ) Pub Date : 2022-07-26 , DOI: 10.1016/j.jmst.2022.05.062
Leqing Liu , Xiongjun Liu , Qing Du , Hui Wang , Yuan Wu , Suihe Jiang , Zhaoping Lu

Multi-principal element alloys (MPEAs) have attracted much attention as future nuclear materials due to their extraordinary radiation resistances. In this work, we have elucidated the development of local chemical orderings (LCOs) and their influences on radiation damage behavior in the typical CrFeNi MPEA by hybrid-molecular dynamics and Monte Carlo simulations. It was found that considerable LCOs consisting of the Cr-Cr and Ni-Fe short-range orders existed in the ordered configuration with optimized system energy. Through modeling the accumulation cascades up to 1000 recoils, we revealed that the size of defect clusters and dislocation loops is smaller in the ordered configuration than those in the random one, although the former formed more Frenkel pairs (i.e., self-interstitials and vacancies). In addition, the distribution of dislocation loops is relatively more dispersed in the ordered configuration, and the stair-rod dislocations related to irradiation swelling are also smaller, implying that the existence of LCOs is conducive to enhancing radiation damage tolerance. To understand the underlying mechanism, the effects of LCOs on the formation and evolution of defects and radiation resistance were discussed from the aspects of atomic bonding, migration path, and energy of defect diffusion, which provides theoretical guidance for the design of MPEAs with enhanced radiation resistance.



中文翻译:

局部化学有序及其对多主元素合金辐射损伤行为的影响

多主元素合金(MPEAs)作为未来的核材料,由于其非凡的抗辐射性而备受关注。在这项工作中,我们通过混合分子动力学和蒙特卡罗模拟阐明了局部化学有序 (LCO) 的发展及其对典型 CrFeNi MPEA 中辐射损伤行为的影响。发现大量由 Cr-Cr 和 Ni-Fe 短程有序组成的 LCO 存在于具有优化系统能量的有序配置中。通过对高达 1000 次反冲的累积级联进行建模,我们发现有序配置中的缺陷簇和位错环的尺寸小于随机配置中的缺陷簇和位错环的大小,尽管前者形成了更多的 Frenkel 对(即自填隙和空位) . 此外,位错环的分布在有序构型中相对更加分散,与辐照膨胀相关的阶梯状位错也较小,暗示LCO的存在有利于增强辐照损伤耐受性。为了解其潜在机理,从原子键合、迁移路径、缺陷扩散能量等方面探讨了LCOs对缺陷形成演化和抗辐射能力的影响,为设计具有增强辐射能力的MPEA提供了理论指导。反抗。

更新日期:2022-07-26
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