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Ab initio calculation of the tensile deformation of Al–Zn–Mg alloy models was performed to clarify the mechanism for hydrogen embrittlement in the Al–Zn–Mg alloy. The atomistic models of Al/MgZn2 boundaries containing a hydrogen atom, which the authors obtained previously, were used as the initial stable structures with hydrogen segregated at η1, η2, η4 interfaces (notation used by J. Gjønnes and Chr. J. Simensen). The models were strained uniaxially at a constant rate and their total energies after the structural relaxation were calculated by the ab initio method. It has been found that the hydrogen atom trapped near the Al matrix/MgZn2 precipitate interface deteriorates the strength of the Al–Zn–Mg alloys by weakening the bonding strength between Al and Mg–Zn. The authors have proposed that the interface strength can be estimated by the maximum of the derivative of the cohesive energy per unit area and have found that η4 shows the highest strength under tensile deformation. The proposed criteria can be applied to estimate the interface strength of various materials. (Received July 25, 2017 Accepted December 17, 2017)

Strength evaluation on the interface of precipitates with segregated hydrogen in Al–Mg–Zn alloys by ab initio calculation