Kishore Raj, Das Shreeja, Nussinov Zohar, Sahu Kisor K
School of Minerals, Metallurgical and Materials Engineering, Indian Institute of Technology, Bhubaneswar-751007, India.
Department of Physics, Washington University in Saint Louis, MO-63130-4899, USA.
Sci Rep. 2016 Jun 1;6:26968. doi: 10.1038/srep26968.
Although the energetics of grain boundaries are more or less understood, their mechanical description remains challenging primarily because of very fast dynamics in the atomic length scale. By contrast, granular dynamics are extraordinarily sluggish. In this study, two dimensional centripetal packings of macroscopic granular particles are employed to investigate the role of geometric aspects of grain boundary formation. Using a novel sampling scheme, the extensive configuration space is well represented by a few prominent structures. Our results suggest that cohesive effects "iron out" any disorder present and enforce a transition towards a "fixed point" basin associated with a universal high density jammed hexagonal structure. Two main conjectures are advanced: (i) the appearance of grain boundary like structures is the manifestation of the kinetic instabilities of the densification process and has its origin in the structural rearrangement and (ii) the departure from six-fold coordination in the final packing is bounded from above by a sixth of the angular dispersion present in the initial configuration. If similar predictive consequences are further developed for three dimensional cases, this may have far reaching consequences in many areas of science and technology.
尽管晶界的能量学已或多或少为人所理解,但其力学描述仍然具有挑战性,主要原因是在原子长度尺度上动力学非常快。相比之下,颗粒动力学极其缓慢。在本研究中,采用宏观颗粒的二维向心堆积来研究晶界形成的几何方面所起的作用。使用一种新颖的采样方案,广泛的构型空间由一些突出的结构很好地表示。我们的结果表明,内聚效应消除了任何存在的无序,并促使向与通用高密度堵塞六边形结构相关的“固定点”盆地转变。提出了两个主要猜想:(i)类似晶界结构的出现是致密化过程动力学不稳定性的表现,其起源于结构重排;(ii)最终堆积中六重配位的偏离在上方受到初始构型中存在的角分散的六分之一的限制。如果针对三维情况进一步发展出类似的预测结果,这可能在许多科学和技术领域产生深远影响。