理解“成分-工艺-组织-性能”之间的关系是材料科学与工程的永恒主题。相场模拟已成为在多个尺度上预测材料设计加工过程中组织和性能演变的主流计算方法。然而，借助相场法设计新型合金和优化制造工艺仍然是一项艰巨的任务，也存在一些亟需澄清的认识。该综述首次基于从合金设计到制造成型全流程的思想框架，创新性地提出了集成相场法可以一体化、多尺度应用于金属材料的冶炼、凝固、固溶时效、变形以及增材制造等重要加工环节。

Fig. 1 Commonly used microstructure modeling approaches and some cases.

Fig. 2 Integrated computational phase-field theory framework.

来自北京科技大学材料基因工程高精尖创新中心和中北大学的赵宇宏教授，从理解表征多层次结构特点的序参量演化热力学机制出发，针对具体金属材料的冶炼、凝固、固溶时效、变形、工艺缺陷以及增材制造等，给出了研究方法和典型应用案例，包含相场模拟与实验的交叉验证、微观模拟耦合宏观性能的本构关系、集成其他计算模型/实验研究以及如何通过代理模型耦合机器学习等技术。

Fig. 3 Microstructure morphology of as-cast HEAs of Al and transition metals (Al-TM) HEAs.

同时简要辨析了傅里叶谱方法、有限差分法、有限单元法等数值求解方法，旨在澄清当前存在的对相场法和有限元法的性质和功能的认识误区。该综述还总结了当前国内外主要的商品化和开源相场软件。最后提出了构建多层次统一相场理论模型、集成多尺度计算方法与实验、开发高效且精确的数值算法的升级策略。赵宇宏教授对该领域的综述有利于理解和促进集成相场法在高性能材料设计-制造全流程中的一体化应用。

Fig. 4 Comparison of dendrite morphology between simulation and experiment.

该文近期发表于npj Computational Materials 9: 94 (2023)，英文标题与摘要如下，点击左下角“阅读原文”可以自由获取论文PDF。

Understanding and design of metallic alloys guided by phase-field simulations

Yuhong Zhao 

Phase-field method (PFM) has become a mainstream computational method for predicting the evolution of nano and mesoscopic microstructures and properties during materials processes. The paper briefly reviews latest progresses in applying PFM to understanding the thermodynamic driving forces and mechanisms underlying microstructure evolution in metallic materials and related processes, including casting, aging, deformation, additive manufacturing, and defects, etc. Focus on designing alloys by integrating PFM with constitutive relations and machine learning. Several examples are presented to demonstrate the potential of integrated PFM in discovering new multi-scale phenomena and high-performance alloys. The article ends with prospects for promising research directions.