Abstract

The computer simulation methods have been applied to calculate structure and energy of symmetric tilt grain boundaries (GB) with the misorientation axes [110] and [111]. The calculations have been carried out with the use of the structural-vacancy model. The study of the atomic structure has been carried out within the entire range of misorientation angles. The reverse density of coincidence sites in special grain boundaries has amounted Σ ≤ 57. The calculations have been carried out with the use of the Morse pair potential and the Cleri-Rosato many-body potential. When calculated with different potentials, the dependence of GB energy on the misorientation angle has a similar form, and the atomic structure completely coincides. It has been shown that the structure of any GB with the misorientation axes [110] and [111] may be represented by a limited number of basic structural units. All found basic structural units defined as units of A, B, C and D types are based on the structures of special grain boundaries. Such special GBs shall be Σ3(111), Σ3(112), Σ11(113) and Σ9(114) for GBs with the misorientation axis [110], and as regarding GBs with the misorientation axis [111], such special GBs shall be Σ3(112), Σ7(123) and Σ13(134). Ranges of angles within which certain basic structural units are found have been defined.

中文翻译：

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倾斜晶界的基本结构单位。二。方向错误的轴[110]和[111]

摘要

计算机仿真方法已被用于计算取向轴[110]和[111]的对称倾斜晶界（GB）的结构和能量。使用结构空缺模型进行了计算。原子结构的研究已在整个取向错误的角度范围内进行。特殊晶界中重合点的反向密度总计为Σ≤57。计算使用莫尔斯对势和克莱里-罗萨托多体势进行。当用不同的电势计算时，GB能量对取向差的依赖性具有相似的形式，并且原子结构完全重合。已经表明，具有取向轴[110]和[111]的任何GB的结构可以由有限数量的基本结构单元表示。所有发现的基本结构单元定义为A，B，C和D类型基于特殊晶界的结构。对于具有取向轴[110]的GB，此类特殊GB应为Σ3（111），Σ3（112），Σ11（113）和Σ9（114），对于具有取向轴[111]的GB，此类特殊GB应为是Σ3（112），Σ7（123）和Σ13（134）。已经定义了在其中找到某些基本结构单元的角度范围。