Zhang Yingfan, Dang Shu'e, Chen Huiqin, Li Hui, Chen Juan, Fang Xiaotian, Shi Tenglong, Zhu Xuetong
School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan, 030024, China.
Taiyuan Jinxi Chunlei Copper Co., Ltd., Taiyuan, 030024, China.
J Mol Model. 2024 Nov 12;30(12):398. doi: 10.1007/s00894-024-06177-8.
Advanced copper and copper alloys, as significant engineering structural materials, have recently been extensively used in energy, electron, transportation, and aviation domains. Higher requirements urge the emergence of high-performance copper alloys. However, the traditional trial-and-error experimental observations and computational simulation research used to design and develop novel materials are time-consuming and costly. With the accumulation of material research and rapid development of computational ability, the thorough application of material genome engineering has sped up the development of novel materials and facilitates the process of systematic engineering application.
This review summarizes the benefits of data-driven machine learning techniques and the state of the art of machine learning research in the area of copper alloys. It also displays the widely used computational simulation approaches (e.g., the first-principles calculation, molecular dynamics simulation, phase-field simulations, and finite element analysis) and their combined applications in material design and property prediction. Finally, the limitations of machine learning research methods are outlined, and future development directions are proposed.
先进铜及铜合金作为重要的工程结构材料,近年来在能源、电子、交通和航空领域得到广泛应用。更高的要求促使高性能铜合金的出现。然而,用于设计和开发新型材料的传统试错实验观察和计算模拟研究既耗时又昂贵。随着材料研究的积累和计算能力的快速发展,材料基因组工程的全面应用加快了新型材料的开发,并促进了系统工程应用的进程。
本综述总结了数据驱动的机器学习技术的优势以及铜合金领域机器学习研究的现状。它还展示了广泛使用的计算模拟方法(例如第一性原理计算、分子动力学模拟、相场模拟和有限元分析)及其在材料设计和性能预测中的联合应用。最后,概述了机器学习研究方法的局限性,并提出了未来的发展方向。