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Liquid metal embrittlement (LME) is a common feature of systems in which alow melting point liquid metal is in contact with another, higher meltingpoint, polycrystalline metal. While different systems exhibit different LMEfracture characteristics, the penetration of nanometer-thick liquid metal filmsalong the grain boundary is one of the hallmarks of the process. We employ EAMpotentials optimized for Al-Ga binary alloys in a series of MD simulations ofan Al bicrystal (with a $\Sigma 5 36.9 ^{\circ} /[010]$ symmetric tiltboundary) in contact with liquid Ga with and without an applied stress. Oursimulations clarify the mechanism of LME and how it is affected by appliedstresses. The interplay of stress and penetrating Ga atoms leads to thenucleation of a train of dislocations on the grain boundary below the liquidgroove root which climbs down the grain boundary at a nearly constant rate. Thedislocation climb mechanism and the Ga penetration are coupled. While thedislocations do relax part of the applied stress, the residual stresses keepthe grain boundary open, thereby allowing more, fast Ga transport to thepenetration front (i.e., Ga layer thickening process). The coupled Ga transportand ``dislocation climb'' is the key to the anomalously fast, time-independentpenetration of Ga along grain boundaries in Al. The simulations explain a widerange of experimental observations of LME in Al-Ga the literature

physical review. b, condensed matter and materials physics

Molecular dynamics simulation of Ga penetration along<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Σ</mml:mi><mml:mn>5</mml:mn></mml:mrow></mml:math>symmetric tilt grain boundaries in an Al bicrystal

Molecular dynamics simulation of Ga penetration alongΣ5symmetric tilt grain boundaries in an Al bicrystal