第一性原理计算约束宏观地质现象的微观机制  

First-principles calculations constrain the microscopic mechanisms of the macroscopic geological features

作　　者：高子越 邱昆峰[1] 罗炳程 刘鑫 龙政宇 于皓丞 张靖源 邓军[1] GAO ZiYue;QIU KunFeng;LUO BingCheng;LIU Xin;LONG ZhengYu;YU HaoCheng;ZHANG JingYuan;DENG Jun(Frontiers Science Center for Deep-time Digital Earth,State Key Laboratory of Geological Processes and Mineral Resources,School of Earth Sciences and Resources,China University of Geosciences(Beijing),Beijing 100083,China;Department of Applied Physics,College of Science,China Agricultural University,Beijing 100083,China;School of Material Sciences and Technology,China University of Geosciences(Beijing),Beijing 100083,China)

机构地区：[1]深时数字地球前沿科学中心,地质过程与矿产资源国家重点实验室,中国地质大学(北京)地球科学与资源学院,北京100083 [2]中国农业大学理学院应用物理系,北京100083 [3]中国地质大学(北京)材料科学与工程学院,北京100083

出　　处：《岩石学报》2024年第6期1972-1996,共25页Acta Petrologica Sinica

基　　金：国家自然科学基金项目(42261134535、42303067、42203072);中央高校基本科研业务费-优秀青年教师创新交叉团队建设项目(2652022206);深时数字地球前沿科学中心项目(2652023001);高等学校学科创新引智计划(BP0719021)联合资助.

摘　　要：微观尺度物理化学机制随着时间推移和空间尺度放大,逐步累积形成在地球系统中能够被直观观测到的大规模地质过程。揭示地质作用过程中隐藏在宏观表象下的微观机制一直是地球科学研究的重要内容。近年来,随着计算能力的提高和计算方法的进步,基于量子力学原理的理论计算方法——第一性原理计算,以精度高、效率高、应用灵活且所得结果可以媲美实验等优势,为构建宏观与微观之间的桥梁提供了一个有力途径。本文归纳总结了第一性原理计算的基本原理,梳理了使用第一性原理计算在研究宏观地质现象的微观机制领域取得的新认识,侧重论述了第一性原理计算在研究矿物物理化学性质、深部熔体性质、同位素分馏机理、元素地球化学行为等方面的应用,并展望了第一性原理计算在未来可能遇到的挑战和发展趋势,为微观机制的计算模拟研究提供帮助。第一性原理计算的发展和应用,增强了人们对地球系统微观机制的理解,为未来地球科学的研究提供了新思路。The micro-scale physical and chemical mechanisms are amplified over time and spatial scales,and gradually accumulate to form large-scale geological processes that can be visually observed in the earth system.It has always been an important part of geoscience research to reveal the microscopic mechanism hidden under the macroscopic appearance in the geological process.In recent years,with the improvement of computing power and the progress of calculation methods,first-principles calculation,one of the theoretical calculation methods based on the principle of quantum mechanics,provides a powerful way to build a bridge between the macro-scale and the micro-scale,with the advantages of high precision,high efficiency,flexible application and comparable results to experiments.In this paper,the basic principles of first-principles calculations are summarized,and the new understandings of using first-principles calculations in the field of studying the microscopic mechanism of macroscopic geological phenomena are reviewed.The applications of first-principles calculations in the study of mineral physical and chemical properties,melt properties,isotope fractionation mechanism and element geochemical behavior are discussed.The challenges and development trends of first-principles calculations in the future are prospected,which will provide help for the computational simulation of microscopic mechanisms.The development and application of first-principles calculations have enhanced researchers understanding of the microscopic mechanism of the earth system and provided new ideas for future geoscience research.

关 键 词：第一性原理计算 晶格振动频率计算 分子动力学模拟 深部地球 矿物结构 流/熔体 

分 类 号：P579[天文地球—矿物学]