Multi-Scale Modeling of Deformation of Next Generation High Strength Steel

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We developed a first principles multiscale modeling framework for designing next generation high strength steels based on first principles density functional theory method, accelerated and path integral molecular dynamics methods, and macroscopic and microscopic phase field modeling methods. By using the framework, we analyzed structure formation of steels, diffusion behavior of impurities in iron, evolution of internal structure and impurity diffusion in deforming iron, and ductility, brittleness, toughness of iron and then we eventually obtained fundamental knowledge necessary for designing next generation steels.