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

HS Nam and DJ Srolovitz, PHYSICAL REVIEW B, 76, 184114 (2007).

DOI: 10.1103/PhysRevB.76.184114

Liquid metal embrittlement (LME) is a common feature of systems in which a low melting point liquid metal is in contact with another, higher melting point, polycrystalline metal. While different systems exhibit different LME fracture characteristics, the penetration of nanometer- thick liquid metal films along the grain boundary is one of the hallmarks of the process. We employ EAM potentials optimized for Al-Ga binary alloys in a series of molecular dynamics simulations of an Al bicrystal (with a Sigma 5 36.9 degrees(301)/010 symmetric tilt boundary) in contact with liquid Ga with and without an applied stress. Our simulations clarify the mechanism of LME and how it is affected by applied stresses. The interplay of stress and penetrating Ga atoms leads to the nucleation of a train of dislocations on the grain boundary below the liquid groove root which climbs down the grain boundary at a nearly constant rate. The dislocation climb mechanism and the Ga penetration are coupled. While the dislocations do relax part of the applied stress, the residual stresses keep the grain boundary open, thereby allowing more, fast Ga transport to the penetration front (i.e., Ga layer thickening process). The coupled Ga transport and "dislocation climb" is the key to the anomalously fast, time-independent penetration of Ga along grain boundaries in Al. The simulations explain a wide range of experimental observations of LME in the Al-Ga literature.

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