Abstract Martensitic transformation (MT) path in Fe-based alloys remains uncertain in spite of decades of research. Lots of relevant works, which mostly focused on the simplest Bain path, have been completed by the state-of-the-art first-principles methods based on density functional theory. In this work, the element effects on microscopic thermodynamics and kinetics of the MT are investigated in terms of two different paths, including the well-known shear dominated Bogers-Burgers path and a recently proposed shuffle dominated path. Adding common elements, e.g. Ni, Mn, Cr, Si and C, into steel could induce different kinetics of the MT, as reflected by the energy barrier, which further determines the physically realistic MT path for different alloys. Furthermore, the addition of 3d transition metals may adjust the transformation equilibrium between the tetragonal α martensite and the hexagonal e martensite, as reflected by their inverse effect on the energy barrier for the α MT and the stacking fault energy relating to the e formation. An expected correlation between the thermodynamic driving force and the kinetic energy barrier for the MT is confirmed in binary Fe–Ni and Fe–Cr systems with changing the concentration of the alloying elements. These two paths for the MT are elaborately compared and discussed to reveal the nature of atomic movement in the MT, dominated by shear or shuffle.

中文翻译：

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马氏体转变微观热力学和动力学的从头算研究

摘要 尽管经过数十年的研究，铁基合金的马氏体转变 (MT) 路径仍然不确定。许多相关工作主要集中在最简单的贝恩路径上，已经通过基于密度泛函理论的最先进的第一性原理方法完成。在这项工作中，根据两种不同的路径研究了元素对 MT 微观热力学和动力学的影响，包括众所周知的剪切主导 Bogers-Burgers 路径和最近提出的混洗主导路径。将常见元素（例如 Ni、Mn、Cr、Si 和 C）添加到钢中可以引起不同的 MT 动力学，如能垒所反映的那样，这进一步确定了不同合金的物理现实 MT 路径。此外，添加 3d 过渡金属可以调节四方 α 马氏体和六方 e 马氏体之间的相变平衡，这反映在它们对 α MT 能垒和与 e 形成相关的堆垛层错能的逆向影响上。随着合金元素浓度的改变，在二元 Fe-Ni 和 Fe-Cr 系统中证实了热力学驱动力与 MT 动能势垒之间的预期相关性。对 MT 的这两条路径进行了精心比较和讨论，以揭示 MT 中原子运动的性质，主要是剪切或洗牌。随着合金元素浓度的改变，在二元 Fe-Ni 和 Fe-Cr 系统中证实了热力学驱动力与 MT 动能势垒之间的预期相关性。对 MT 的这两条路径进行了精心比较和讨论，以揭示 MT 中原子运动的性质，主要是剪切或洗牌。随着合金元素浓度的变化，在二元 Fe-Ni 和 Fe-Cr 系统中证实了热力学驱动力与 MT 动能势垒之间的预期相关性。对 MT 的这两条路径进行了精心比较和讨论，以揭示 MT 中原子运动的性质，主要是剪切或洗牌。