基于机器学习势函数的材料力热性质多尺度模拟研究进展  

Multi-Scale Simulation of Mechanical and Thermal Transport Properties of Materials Based on Machine Learning Potential

作　　者：吴静 黄安 谢涵鹏 魏东海 李奥南 彭博 王慧敏 秦真真 刘德欢 秦光照 WU Jing;HUANG An;XIE Hanpeng;WEI Donghai;LI Aonan;PENG Bo;WANG Huimin;QIN Zhenzhen;LIU Te-huan;QIN Guangzhao(State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body,College of Mechanical and Vehicle Engineering,Hunan University,Changsha 410082,China;School of Energy and Power Engineering,Huazhong University of Science and Technology,Wuhan 430074,China;Hunan Key Laboratory for Micro-Nano Energy Materials&Device and School of Physics and Optoelectronics,Xiangtan University,Xiangtan 411105,Hunan,China;School of Physics and Microelectronics,Zhengzhou University,Zhengzhou 450001,China)

机构地区：[1]湖南大学机械与运载工程学院汽车车身先进设计制造国家重点实验室,长沙410082 [2]华中科技大学能源与动力工程学院,武汉430074 [3]湘潭大学物理与光电工程学院,湖南湘潭411105 [4]郑州大学物理学院(微电子学院),郑州450001

出　　处：《硅酸盐学报》2023年第2期531-543,共13页Journal of The Chinese Ceramic Society

基　　金：国家自然科学基金(52006057);国家自然科学基金(52076089);湖南大学汽车车身先进设计制造国家重点实验室自主研究课题(52175013)。

摘　　要：随着人工智能技术的发展,采用机器学习方法进行势函数的构建和拟合,成为目前解决经验势函数精度问题的主要技术途径。机器学习方法解决了传统势函数拟合中的试错低效问题,已成为材料设计和物性研究不可或缺的有力工具。本文围绕当前机器学习势函数的特点,及其在相变研究、本征性质研究和界面研究等方面的应用,全面总结介绍势函数及其拟合策略,以及其在特定物性研究中的应用,推动机器学习势函数在材料力热性质的多尺度模拟研究。最后,展望了机器学习势函数所面临的挑战和未来发展前景。With the development of artificial intelligence technology,machine learning atomic interaction potential has become popular to solve a problem regarding the low accuracy of empirical potential.Machine learning atomic interaction potential avoids a low efficiency of conventional fitting method for empirical potential and becomes an emerging tool for material exploration and research.This review represented the characteristics of existing machine learning potential and the applications in phase change,intrinsic properties and interface researches.In addition,the challenge and development trends of machine learning atomic interaction potential were also prospected.

关 键 词：机器学习 原子相互作用势 多尺度 力热性质 

分 类 号：TK11[动力工程及工程热物理—热能工程] TB3[一般工业技术—材料科学与工程]