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

基于第一性原理密度泛函理论方法、加速和路径积分分子动力学方法以及宏观和微观相场模拟方法，我们建立了用于设计下一代高强度钢的第一性原理多尺度模拟框架。利用该框架，我们分析了钢的组织形成、铁中杂质的扩散行为、变形铁的内部组织演变和杂质扩散，以及铁的塑性、脆性和韧性，从而获得了设计下一代钢所需的基础知识。

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.