Vaknin Uriel, Sherman Dov, Gorfman Semën
Department of Materials Science and Engineering, Tel Aviv University, Wolfson Building for Mechanical Engineering, Tel Aviv, 6997801, Israel.
School of Mechanical Engineering, Tel Aviv University, Wolfson Building for Mechanical Engineering, Tel Aviv, 6997801, Israel.
IUCrJ. 2021 Aug 20;8(Pt 5):793-804. doi: 10.1107/S2052252521007272. eCollection 2021 Sep 1.
Cleavage is the ability of single crystals to split easily along specifically oriented planes. This phenomenon is of great interest for materials' scientists. Acquiring the data regarding cleavage is essential for the understanding of brittle fracture, plasticity and strength, as well as for the prevention of catastrophic device failures. Unfortunately, theoretical calculations of cleavage energy are demanding and often unsuitable for high-throughput searches of cleavage planes in arbitrary crystal structures. A simplified geometrical approach ( = gaps locations in crystal structures) is suggested for predicting the most promising cleavage planes. enumerates all the possible reticular lattice planes and calculates the plane-average electron density as a function of the position of the planes in the unit cell. The assessment of the cleavage ability of the planes is based on the width and depth of planar gaps in crystal structures, which appear when observing the planes lengthwise. The method is demonstrated on two-dimensional graphene and three-dimensional silicon, quartz and LiNbO structures. A summary of planar gaps in a few more inorganic crystal structures is also presented.
解理性是单晶易于沿着特定取向平面分裂的能力。这种现象引起了材料科学家的极大兴趣。获取有关解理性的数据对于理解脆性断裂、塑性和强度以及预防灾难性的器件故障至关重要。不幸的是，解理能的理论计算要求很高，而且通常不适用于对任意晶体结构中的解理面进行高通量搜索。本文提出了一种简化的几何方法（即晶体结构中的间隙位置）来预测最有前景的解理面。该方法列举了所有可能的网状晶格平面，并计算了作为平面在晶胞中位置函数的平面平均电子密度。对平面解理能力的评估基于在纵向观察平面时晶体结构中平面间隙的宽度和深度。该方法在二维石墨烯以及三维硅、石英和铌酸锂结构上得到了验证。还给出了更多无机晶体结构中平面间隙的总结。
