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

在本项目中，将用原子模拟方法研究铁素体中溶质碳对塑性变形机制的影响。对于这种情况，最近发展的分子动力学模拟和蒙特卡罗方法相结合的方法将被扩展，以便在统一的框架下模拟基于位错的塑性和碳的扩散。用这种方法，我们将在原子尺度上研究位错核周围的Cottrell层的形成及其对位错迁移率的影响。从这样的模拟中，可以推断宏观上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.