相场模拟在预测核材料微观结构和性能演化中的应用与挑战

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高能粒子辐照和高温环境将使核反应堆中的材料发生复杂的微观结构变化，进而影响其性能和服役行为，因此对其结构和演化进行预测非要重要。来自美国太平洋西北国家实验室的Shenyang Hu及其同事最近回顾了相场方法用于核材料微结构在辐照环境中的演化，以及微结构的演化对材料力学性能、热性能和磁性能的影响。他们指出：1）相场模型可以正确描述诸如空间依赖的缺陷的演化（即缺陷的生成、迁移、重组和分解）、Soret效应、强界面能和扩散各向异性、弹性相互作用等重要现象；2）相场法可以定性和定量地模拟2D和3D微结构演化，包括辐照诱导的偏析、第二相成核、缺陷迁移、孔洞和气泡超晶格形成、位错环演化、氢化物的形成和晶粒生长；3）相场法可正确预测微观结构与其性质之间的关系。最后，他们还特别讨论了相场法在模拟核材料辐照效应中的优势和局限性。

论文近日发表于npj Computational Materials，文末“阅读原文”可以自由下载。其标题与摘要如下：

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

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Complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiated nuclear materials are reviewed. The review shows that (1) Phase field models can correctly describe important phenomena such as spatial-dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; (2) The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, evolution, hydrate formation, and grain growth, and (3) The Phase field method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengths and limitations of the phase field method, as applied to irradiation effects in nuclear materials.

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