Investigation of the influence of carbon on the dislocation mobility in alpha-iron using atomistic simulations

本计画将利用原子模拟方法，研究铁素体铁中溶质碳对塑性变形机制的影响。在这种情况下，最近开发的耦合分子动力学模拟和蒙特-卡罗方法的方法应扩展，以模拟基于位错的塑性和扩散的碳在一个统一的框架。用这种方法，形成的Cottrell athmosphere周围的位错核心和它们的影响的位错的流动性是在原子尺度上进行研究。从这种模拟中，可以推断出宏观观察到的效应的原因，例如屈服强度增加。

In this project, the influence of solute carbon in ferritic iron on the mechanisms of plastic deformation is to be studied using atomistic simulations. For this case, a recently developed method to couple Molecular Dynamics simulation and Monte-Carlo methods shall be extended in order to simulated both dislocation based plasticity and diffusion of carbon in an unified framework. With this approach, the formation of Cottrell-athmospheres around dislocation cores and their influence on the mobility of dislocations is to be studied on an atomistic scale. From such simulation, the cause of macroscopically observed effects, e.g. an increased yield strength, is to be deduced.