Fig. 4: Theoretical analysis based on DFT simulations.
From: Hydrogen trapping and embrittlement in high-strength Al alloys
a, Schematic representation of the symmetric Σ5 (210) GB in Al shown with two GB planes. b, The projected and perspective views of deltahedral packing units show the H adsorption sites of the calculations. Site number 1 is the substitutional site for a Mg atom nearby the H sites located inside the polyhedral packing units. c, The embrittling energy and segregation energy are compared in the absence and presence (patterned bars) of Mg as a solute atom at the GB for the different interstitial sites of H labelled in b. d, The Al (light grey) and Mg atoms (light green) in the enlarged figure belong to different adjacent (001) planes.
