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MATERIALS FOR ITER - ATOMIC SCALE SIMULATIONS OF GRAIN BOUNDARY SLIDING AND MIGRATION IN COPPER

机译:用于铜晶界滑动和铜迁移的原子尺度模拟材料

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In summary, MC calculations are used in conjunction with EAM interatomic potential to study the sliding and migration of Σ 5 tilt GB in copper at both elevated and zero temperature. It has been found that the SA approach reduces the GB sliding energy barrier by about a factor of 2 but interface mobility is insensitive at the annealing temperature. This contrasts with our precious results for aluminium, where we found GB mobility sensitive at the temperature, mediated by atom at second layer. Several points stand out from these results. First, there is an important difference on the energy profile across the interface in copper and aluminium. The energy minimum for the atom at the second layer is crucial for the thermal dependency of GB migration. Second, and more significant, is that copper is more sensitive to the plastic deformation, even at zero temperature. However, low mechanical strength does not allow use pure copper in the presence of mechanical loads.
机译:总之,MC计算结合EAM外形电位,以研究σ5倾斜GB在升高和零温度下的σ5倾斜GB的滑动和迁移。已经发现,SA方法将GB滑动能屏障降低了大约2个因素,但在退火温度下不敏感界面移动性。这与我们铝的珍贵效果形成鲜明对比,我们在第二层介导的原子介导的温度下发现GB迁移率。几个点从这些结果中脱颖而出。首先,在铜和铝中的界面上的能量轮廓存在重要差异。第二层的原子的能量最小对于GB迁移的热依赖性至关重要。其次,更重要的是,铜对塑性变形更敏感,即使在零温度下也是如此。然而,低机械强度不允许在存在机械负载的情况下使用纯铜。

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