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Abstract A first-principles calculation reveals that the phase that is precipitated in a grain boundary weakens the cohesiveness of the grain boundary. The hydrogen atom is likely to be trapped… Click to show full abstract
Abstract A first-principles calculation reveals that the phase that is precipitated in a grain boundary weakens the cohesiveness of the grain boundary. The hydrogen atom is likely to be trapped in the Al/MgZn2 boundary when it diffuses through the grain boundaries, which further reduces the cohesive energy of grain boundaries including Al-H-MgZn2. A discontinuous peridynamic model is proposed to compensate for a deficiency of the finite element method. The peridynamic simulation results show that the cracks grow obviously along the grain boundaries containing Al-H-MgZn2.
Journal Title: Computational Materials Science
Year Published: 2019
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