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Comparison between atomistic and continuum-mechanics modeling of grain-boundary fracture

机译:晶界骨折原子和连续式模型的比较

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We use the Peierls-Nabarro continuum mechanics model of dislocation nucleation, modified according to the results of atomistic simulations, to interpret the experimental results of fracture response in symmetric-tilt grain boundaries in Cu. We then directly perform Molecular Dynamics simulations of fracture propagation and dislocation emission from a microcrack placed in the interface plane of the symmetric-tilt (221)(221) grain boundary in fcc Cu. Direction-dependent fracture response is observed in agreement with experiments, namely the microcrack advancing by brittle fracture along the [114] direction and being blunted by dislocation emission along the opposite [114] direction. Moreover, we are able to quantify important differences with respect to the continuum model due to the shielding of the stress field at the crack-tip and to the presence of the excess stress at the interface.
机译:我们使用脱位成核的PEIerls-nabarro连续体型模型,根据原子模拟的结果进行修饰,解释Cu中对称倾斜晶界骨折响应的实验结果。然后,我们直接从放置在FCC Cu中的对称倾斜(221)晶界的界面平面中的微裂纹的裂缝传播和脱位发射的分子动力学模拟。观察方向依赖性骨折反应与实验一致,即通过沿着[114]方向的脆性断裂而推进的微裂纹,并且通过沿相反的[114]方向的位错发射钝化。此外,由于裂缝尖端处的应力场屏蔽和界面处的过量应力存在,我们能够量化相对于连续模型的重要差异。

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