理解“成分-工藝-組織-性能”之間的關系是材料科學與工程的永恒主題。相場模擬已成為在多個尺度上預測材料設計加工過程中組織和性能演變的主流計算方法。然而，借助相場法設計新型合金和優化制造工藝仍然是一項艱巨的任務，也存在一些亟需澄清的認識。該綜述首次基于從合金設計到制造成型全流程的思想框架，創新性地提出了集成相場法可以一體化、多尺度應用于金屬材料的冶煉、凝固、固溶時效、變形以及增材制造等重要加工環節。

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

Fig. 2 Integrated computational phase-field theory framework.

來自北京科技大學材料基因工程高精尖創新中心和中北大學的趙宇宏教授，從理解表征多層次結構特點的序參量演化熱力學機制出發，針對具體金屬材料的冶煉、凝固、固溶時效、變形、工藝缺陷以及增材制造等，給出了研究方法和典型應用案例，包含相場模擬與實驗的交叉驗證、微觀模擬耦合宏觀性能的本構關系、集成其他計算模型/實驗研究以及如何通過代理模型耦合機器學習等技術。

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

同時簡要辨析了傅里葉譜方法、有限差分法、有限單元法等數值求解方法，旨在澄清當前存在的對相場法和有限元法的性質和功能的認識誤區。該綜述還總結了當前國內外主要的商品化和開源相場軟件。最后提出了構建多層次統一相場理論模型、集成多尺度計算方法與實驗、開發高效且精確的數值算法的升級策略。趙宇宏教授對該領域的綜述有利于理解和促進集成相場法在高性能材料設計-制造全流程中的一體化應用。

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

該文近期發表于npj Computational Materials 9: 94 (2023)，英文標題與摘要如下，點擊左下角“閱讀原文”可以自由獲取論文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.