集成计算材料工程在固体润滑领域的应用  

Review of ICME Discovering Advanced Solid Lubricants

作　　者：李佩璇 王毅 隋旭东 LI Peixuan;WANG William Yi;SUI Xudong(State Key Laboratory of Solidification Processing,Northwestern Polytechnical University,Xi'an 710072,China;Innovation Center NPU Chongqing,Chongqing 401135,China;State Key Laboratory of Solid Lubrication,Lanzhou Institute of Chemical Physics,Chinese Academy of Science,Lanzhou 730000,China)

机构地区：[1]西北工业大学凝固技术国家重点实验室,陕西西安710072 [2]西北工业大学重庆科创中心,重庆401135 [3]中科院兰州化学物理研究所固体润滑国家重点实验室,甘肃兰州730000

出　　处：《铸造技术》2023年第2期132-146,共15页Foundry Technology

基　　金：国家重点研发计划(2018YFB0703801,2018YFB0703802);西北工业大学博士论文创新基金(CX2021064)。

摘　　要：摩擦是涉及数学、物理和材料学等学科的一门复杂的交叉学科。集成计算材料工程是将计算材料科学工具集成为一个整体系统并把设计和制造统一起来,可充分发挥其综合解决问题的优势,加速先进固体润滑材料的开发和优化工程设计的过程。本文从新材料研发的理论驱动范式出发,介绍了Prandtl-Tomlinson和Frenkel-Kontorova经典摩擦模型。应用这些模型,总结了本团队在原子尺度模拟计算中二维润滑材料的磨损及润滑机制方面的研究进展。从数据驱动的机器学习角度,通过分析润滑和耐磨损2种性能案例,综合人工智能在材料摩擦性能方面的研究逻辑和特点。基于新材料研发范式的逻辑,讨论集成计算材料工程在固体润滑领域的应用,突出集成多尺度计算模式对揭示结构超滑的机制具有重要意义。Tribology research is a synthetic subject involving mathematics,atomic and molecular physics,materials science and many other fields.Integrated computational materials engineering(ICME),which integrates computational materials science,design and manufacture into a whole system,is beneficial for solving complex tribological problems and accelerating the development of advanced solid lubricants and optimization of preparation process.In this review,beginning with the theory-driven paradigm,both the Prandtl-Tomlinson and Frenkel-Kontorova models are introduced.Applying these theories,the latest progress in the authors’team on two-dimensional lubricants by utilizing atomic scale simulations is summarized.From the perspective of data-driven machine learning,the logical methods and advantages of artificial intelligence in materials tribological performance are presented by analysing the cases of lubricity and wear-resistance properties.Based on the frames of developing materials paradigms,the applications of ICME in tribology are discussed,paving a path for developing advanced and engineering lubricants.

关 键 词：集成计算材料工程 固体润滑材料 第一性原理计算 分子动力学 机器学习 高通量实验 

分 类 号：TH117[机械工程—机械设计及理论]