Department of Energy Science and Technology, Graduate School of Energy Science, Kyoto University, Yoshida-honmachi, Sakyo-ku, Kyoto, Japan.
J Phys Condens Matter. 2012 Jul 4;24(26):265703. doi: 10.1088/0953-8984/24/26/265703. Epub 2012 Jun 7.
Sliding behaviors of Σ9(221) grain boundary bicrystals have been investigated in pure metals (Al, Ag, Au, Cu, Pt and Co) and in segregated metals (Cu segregated by Al, Ag, Au, Pt and Co) by molecular dynamics simulations and first-principles calculations. The grain boundary energy, the atomic size and the electronegativity of the segregated elements were not critical for the occurrence of grain boundary sliding. On the other hand, the sliding rate increased as the minimum charge density decreased at the bond critical point. This was the case for both pure grain boundary models and segregated grain boundary models. Therefore, it seems that the sliding rate depends on atomic movement at sites with minimum charge density, irrespective of the elements involved and of the presence of segregated atoms.
采用分子动力学模拟和第一性原理计算研究了Σ9(221)晶界双晶体在纯金属（Al、Ag、Au、Cu、Pt 和 Co）和偏析金属（由 Al、Ag、Au、Pt 和 Co 偏析的 Cu）中的滑动行为。晶界能、偏析元素的原子尺寸和电负性对于晶界滑动的发生并不关键。另一方面，滑动速率随着键临界点处的最小电荷密度降低而增加。这对于纯晶界模型和偏析晶界模型都是如此。因此，滑动速率似乎取决于最小电荷密度处的原子运动，而与所涉及的元素以及偏析原子的存在无关。
