论文标题
计算硅（001）小角度混合晶界的结构和能量与三个宏观特征的关系
Structures and energies of computed silicon (001) small angle mixed grain boundaries as a function of three macroscopic characters
论文作者
论文摘要
了解脱位结构如何随晶界（GB）特征而变化，可以准确控制界面纳米模式。在这项原子研究中，我们报告了在三个宏观的GB字符（倾斜特征，扭曲特征和它们之间的隐式旋转特征）下，Si（001）小角度混合晶界（SAMGB）的结构特性相关性。首先，SAMGB能量是根据倾斜角，扭角和旋转角度计算的，基于经过修订的读取浪漫关系，能够精确描述能量变化跨度跨越了三维GB字符空间。其次，从脱位到无定形结构的GB结构过渡是倾斜角，扭角和脱位核心半径的函数。还提供了不同SAMGB类型的比例，拓扑和结构特征，从倾斜角度和扭曲角度之间的比率定义。第三，通过提取亚稳态SAMGB相的转化，SAMGB结构的形成机理被表征为能量有利的脱位滑动和反应，从中得出了脱位密度函数。有关SAMGB能量和结构的相关结果分别由理论计算和实验观察结果验证和支持。
Understanding how dislocation structures vary with grain boundary (GB) characters enables accurate controls of interfacial nano-patterns. In this atomistic study, we report the structure-property correlations of Si (001) small angle mixed grain boundaries (SAMGBs) under three macroscopic GB characters (tilt character, twist character, and an implicit rotation character between them). Firstly, the SAMGB energies are computed as a function of tilt angle, twist angle and rotation angle, based on which a revised Read-Shockley relationship capable of precisely describing the energy variations span the three-dimensional GB character space is fitted. Secondly, GB structural transitions from dislocation to amorphous structures are given as a function of tilt angle, twist angle and dislocation core radii. The proportion, topology and structural signatures of different SAMGB types defined from the ratio between the tilt and twist angles are also presented. Thirdly, by extracting the transformation of metastable SAMGB phases, the formation mechanisms of SAMGB structures are characterized as energetically favorable dislocation glide and reaction, from which the dislocation density function is derived. The relevant results about SAMGB energies and structures are validated and supported by theoretical calculations and experimental observations, respectively.
