Molecular dynamics simulation of Ga penetration along 5 symmetric tilt grain boundaries in an Al bicrystal

H.-S. Nam and D. J. Srolovitz, Phys Rev B, 76, 184114 (2007)

Many systems where a liquid metal is in contact with a polycrystalline solid exhibit deep liquid grooves where the grain boundary meets the solid-liquid interface. For example, liquid Ga quickly penetrates deep into grain boundaries in Al, leading to intergranular fracture under very small stresses. We report on a series of molecular dynamics simulations of liquid Ga in contact with an Al bicrystal. We identify the mechanism for liquid metal embrittlement, develop a new model for it, and show that is in excellent agreement with both simulation and experimental data.

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