Abstract

A computer simulation of the structure and energy of 〈110〉 symmetric tilt boundaries has been performed for polycrystalline tungsten. Calculations have been made using an embedded atom potential implemented in the LAMMPS software. It has been shown that structure of the 〈110〉 symmetric tilt boundaries can consist of a limited number of structural elements. The energy and width of grain boundaries for different misorientations, as well as energies of vacancy formation have been determined via molecular statistics simulation of grain boundaries. The correlation between the energy of vacancy formation in grain boundaries and changes in the boundary structure has been analyzed.

中文翻译：

---

多晶钨中〈110〉对称倾斜边界的结构和能量

摘要

对多晶钨进行了〈110〉对称倾斜边界的结构和能量的计算机模拟。使用在LAMMPS软件中实现的嵌入式原子势进行了计算。已经表明，＆lt; 110＆gt;对称倾斜边界的结构可以由有限数量的结构元件组成。通过晶界的分子统计模拟，确定了不同取向方向的晶界的能量和宽度以及空位形成的能量。分析了晶界中空位形成能与晶界结构变化之间的相关性。