论文标题

在金属玻璃中的原子重排向量的分布

Distribution of atomic rearrangement vectors in a metallic glass

论文作者

Annamareddy, Ajay, Wang, Bu, Voyles, Paul M., Morgan, Dane

论文摘要

短时间的原子重排是眼镜动力学的基础,并且经常以一个原子移动(一个重排)主导,而其他原子仅适度放松。此类重排(或啤酒花)的速率和方向由单个原子重排的激活屏障(EACT)的分布以及这些分布在系统中的原子中的变化。我们已经使用了等距配合合奏中TG下方的Cu50ZR50金属玻璃的分子动力学模拟来分类数千个站点的重排集合。大多数原子都被其邻居强烈笼罩,但是小部分的重排倾向很高,这会导致模型中原子的笼子破裂概率的幂律差异。此外,原子通常具有多个可访问的重排向量,每个向量都有自己的EACT。但是,由于低EACT路径的探索远比其他探索远远超过了,因此EACT较低的原子(或更高的重排率)通常探索的重排向量更少。我们讨论我们的结果如何影响未来的建模工作,以预测跳动原子的重排载体。

Short-timescale atomic rearrangements are fundamental to the kinetics of glasses and frequently dominated by one atom moving significantly (a rearrangement), while others relax only modestly. The rates and directions of such rearrangements (or hops) are dominated by the distributions of activation barriers (Eact) for rearrangement for a single atom and how those distributions vary across the atoms in the system. We have used molecular dynamics simulations of Cu50Zr50 metallic glass below Tg in an isoconfigurational ensemble to catalog the ensemble of rearrangements from thousands of sites. The majority of atoms are strongly caged by their neighbors, but a tiny fraction has a very high propensity for rearrangement, which leads to a power-law variation in the cage-breaking probability for the atoms in the model. In addition, atoms generally have multiple accessible rearrangement vectors, each with its own Eact. However, atoms with lower Eact (or higher rearrangement rates) generally explored fewer possible rearrangement vectors, as the low Eact path is explored far more than others. We discuss how our results influence future modeling efforts to predict the rearrangement vector of a hopping atom.

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