Computer simulation of symmetrical tilt grain boundaries in noble metals with MAEAM

• 来源期刊: 中国物理（英文版）
• 关键词: noble metal STGB grain boundary energy translation MAEAM
• 年，卷（期）: 2007,（1）
• 页码范围: 210-216
• 页数: 7页
• 语种: 英文

摘要

This paper reports that an atomic scale study of [(-1)10] symmetrical tilt grain boundary (STGB) has been made with modified analytical embedded atom method (MAEAM) for 44 planes in three noble metals Au, Ag and Cu. For each metal, the energies of two crystals ideally joined together are unrealistically high due to very short distance between atoms near the grain boundary (GB) plane. A relative slide between grains in the GB plane results in a significant decrease in GB energy and a minimum value is obtained at specific translation distance. The minimum energy of Cu is much higher than that of Ag and Au, while the minimum energy of Ag is slightly higher than that of Au. For all the three metals, the three lowest energies correspond to identical (111), (113) and (331) boundary successively for two translations considered; from minimization of GB energy, these boundaries should be preferable in [(-1)10] STGB for noble metals. This is consistent with the experimental results. In addition, the minimum energy increases with increasing reciprocal planar coincidence density ∑, but decreases with increasing relative interplanar distance d/a.