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
Key words
First-principles calculations/Lattice vibration frequency calculation/Molecular dynamics simulation/Deep earth/Mineral structure/Fluid and melt
维普
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