论文标题
关于等型集合中晶界迁移率的可变性
On the Variability of Grain Boundary Mobility in the Isoconfigurational Ensemble
论文作者
论文摘要
最近的谷物生长实验表明，相同类型的晶界可能具有截然不同的迁移率，具体取决于其局部微观结构。在这项工作中，我们使用分子动力学模拟来量化不同类型的边界条件和一系列初始速度种子的弯曲晶界降低的不确定性。我们将Ni中的圆柱岛晶粒视为模型系统。出乎意料的是，我们发现弯曲晶界降低的迁移率很大，具体取决于施加的约束和初始速度分布。我们进行动态倾向分析，灵感来自对玻璃形成液体的研究，以分析降低迁移率的变化来源。我们的工作突出了初始速度分布对晶界运动的重大影响，这在先前的工作中尚未分析。
Recent grain growth experiments have revealed that the same type of grain boundary can have very different mobilities depending on its local microstructure. In this work, we use molecular dynamics simulations to quantify uncertainty in the reduced mobility of curved grain boundaries for different types of boundary conditions and over a range of initial velocity seeds. We consider cylindrical island grains in Ni with a [001] tilt axis as a model system. Unexpectedly, we find large variation in the reduced mobility of curved grain boundaries depending on both the imposed constraints and the initial velocity distribution. We perform a dynamic propensity analysis inspired from studies of glass forming liquids to analyze sources of variation in reduced mobility. Our work highlights the significant impact of initial velocity distributions on grain boundary motion which has not been analyzed in prior work.
