Hydrogen trapping at the α-Al2O3(0001)/Fe(110) interface is concentration-dependent and reduces cleavage energy until it becomes negative at high concentrations, predicting spontaneous decohesion.
A grid-based Bader analysis algorithm without lattice bias
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Hydrogen trapping and interfacial decohesion at the {\alpha}-Al2O3(0001)/Fe(110) interface
Hydrogen trapping at the α-Al2O3(0001)/Fe(110) interface is concentration-dependent and reduces cleavage energy until it becomes negative at high concentrations, predicting spontaneous decohesion.