Research Progress in First Principles Calculation of Some Selected Iron-Based Alloys AITranslate

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Basic Information:

DOI：10.13373/j.cnki.cjrm.XY23050010

Chinese Library Classification Number:O4-39

Citation Information:

Iron-based alloy is an important industrial material，usually composed of iron，nickel，cobalt，and other elements. It has high strength and hardness，as well as excellent mechanical properties，thermal stability，good corrosion resistance，and high temperature strength. Therefore，it has been widely used in aviation，aerospace，energy，and chemical industry. Different kinds of iron-based alloys have different applications in various fields，however，new types of iron-based alloys still need to be further studied and developed. Stainless steel is widely used in food processing，chemical industry，medical equipment，and other fields due to its excellent corrosion resistance. Cast iron can maintain good strength and hardness at high temperature and is widely used in automobile manufacturing，machining，and other fields. Heat-resistant alloy can maintain stability under high temperature and pressure environment and is widely used in aerospace，nuclear industry，and other fields. The iron-based alloy has high strength and hardness，which can be used to prepare structural parts in high load，high pressure，and high temperature environment. Excellent wear resistance allows it to be used under the condition of high speeds movement or heavy load for a long time；it is widely used in the manufacture of electrical equipment，such as motors and transformers，due to its high permeability and low hysteresis loss. Alloying can improve the corrosion resistance of iron-based alloy，so it is often used in the manufacture of seawater treatment equipment and chemical equipment. Its excellent plasticity and toughness，easy to process into a variety of shapes，make it can be produced through forging，extrusion，casting，and other processing methods according to demand. In addition，iron-based alloys are widely used and studied because of their simple manufacturing process and relatively low cost. Nowadays，the requirements foriron-based alloys are increasing，so it is necessary to choose the method of calculation simulation to carry out the experiment. By establishing appropriate mathematical models to simulate the performance changes of materials under different conditions，computational simulation can predict material properties more quickly and economically，it also provides more accurate direction and guidance for experiments，and improves experimental efficiency and quality of results. At the same time，microstructure and physical properties of iron-based alloy can be further studied by computational simulation，which can provide a theoretical basis for material design and optimization. With the development and popularization of computer technology，the existing methods for simulating materials mainly include molecular dynamics simulation，Monte Carlo simulation，first principles calculation，and so on. Molecular dynamics simulation is a computational simulation method to simulate the molecular motion of materials. It is mainly used to simulate the mechanical properties，thermodynamic properties，and transport properties of materials. It can conduct in-depth research on the dynamic behavior of materials，but it requires a large amount of computation and has a long calculation period. Monte Carlo simulation is a computational simulation method based on probability statistics，which is mainly used to simulate the phase transition，crystal growth，and surface reconstruction of materials. It can study the thermodynamic properties of materials. This simulation method is sensitive to the initial value of the system and requires the initial state parameters to be set accurately. First principles calculation is a computational simulation method based on quantum mechanics，which is mainly used to simulate the electronic structure，optical properties，and catalytic reactions of materials，and can conduct in-depth research on the microstructure of materials. This simulation calculation method does not rely on any empirical and experimental parameters，the calculation accuracy is high and the calculation results are reliable. The research on first principles calculation in iron-based alloys mainly focuses on electronic structure，crystal structure，mechanical properties，and magnetic properties. Iron-based alloys are widely used in various fields，with different requirements depending on the application. First principles calculation is a reliable and efficient method，which can predict the properties and structures of iron-based alloys，providing guidance for their design and application. In this paper，the theoretical basis of first principles calculation and the current research progress on crystal structure，electronic structure，mechanical properties，magnetic properties，and surface properties in iron-based alloys were reviewed. Additionally，the existing problems of first principles calculation in the study of iron-based alloys were described. This paper provided reference for the future application of first principles in iron-based alloys.